61098
  DSViewer          3D                             0

 37 36  0  0  0  0  0  0  0  0999 V2000
    7.4957   -0.5497    0.5641 O   0  0  0  0  0  0  0  0  0  1
    9.4391   -0.4073   -0.7601 O   0  0  0  0  0  0  0  0  0  2
    6.7174   -0.8434   -0.6520 C   0  0  3  0  0  0  0  0  0  3
    5.2763   -1.2969   -0.2884 C   0  0  0  0  0  0  0  0  0  4
    4.3830   -0.2734    0.4259 C   0  0  0  0  0  0  0  0  0  5
    7.2745   -2.0762   -1.4020 C   0  0  0  0  0  0  0  0  0  6
    6.6345    0.3516   -1.6085 C   0  0  0  0  0  0  0  0  0  7
    3.0343   -0.9415    0.5094 C   0  0  0  0  0  0  0  0  0  8
    1.8957   -0.2510    0.4932 C   0  0  0  0  0  0  0  0  0  9
    8.9126   -0.3336    0.3620 C   0  0  0  0  0  0  0  0  0 10
    9.7939   -0.0399    1.5396 C   0  0  0  0  0  0  0  0  0 11
    6.7756    1.6137   -1.1917 C   0  0  0  0  0  0  0  0  0 12
    0.5872   -0.9885    0.5401 C   0  0  0  0  0  0  0  0  0 13
    1.9069    1.2473    0.3870 C   0  0  0  0  0  0  0  0  0 14
   11.2684   -0.0188    1.0821 C   0  0  0  0  0  0  0  0  0 15
    4.7768   -1.5790   -1.2152 H   0  0  0  0  0  0  0  0  0 16
    5.3599   -2.1692    0.3599 H   0  0  0  0  0  0  0  0  0 17
    4.7673   -0.0561    1.4225 H   0  0  0  0  0  0  0  0  0 18
    4.3201    0.6504   -0.1492 H   0  0  0  0  0  0  0  0  0 19
    6.6748   -2.2616   -2.2930 H   0  0  0  0  0  0  0  0  0 20
    7.2337   -2.9483   -0.7493 H   0  0  0  0  0  0  0  0  0 21
    8.3081   -1.8887   -1.6929 H   0  0  0  0  0  0  0  0  0 22
    6.4539    0.1653   -2.6671 H   0  0  0  0  0  0  0  0  0 23
    2.9895   -2.0279    0.5856 H   0  0  0  0  0  0  0  0  0 24
    9.5292    0.9307    1.9590 H   0  0  0  0  0  0  0  0  0 25
    9.6590   -0.8125    2.2966 H   0  0  0  0  0  0  0  0  0 26
    6.9568    1.8224   -0.1373 H   0  0  0  0  0  0  0  0  0 27
    6.7095    2.4342   -1.9062 H   0  0  0  0  0  0  0  0  0 28
    0.8826    1.6200    0.3900 H   0  0  0  0  0  0  0  0  0 29
    2.3977    1.5427   -0.5404 H   0  0  0  0  0  0  0  0  0 30
    2.4485    1.6681    1.2342 H   0  0  0  0  0  0  0  0  0 31
   -0.2347   -0.2729    0.5192 H   0  0  0  0  0  0  0  0  0 32
    0.5335   -1.5760    1.4567 H   0  0  0  0  0  0  0  0  0 33
    0.5125   -1.6522   -0.3213 H   0  0  0  0  0  0  0  0  0 34
   11.9113    0.1945    1.9361 H   0  0  0  0  0  0  0  0  0 35
   11.4034    0.7534    0.3247 H   0  0  0  0  0  0  0  0  0 36
   11.5331   -0.9892    0.6622 H   0  0  0  0  0  0  0  0  0 37
  1  3  1  0  0  0
  1 10  1  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  8  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 12  2  0  0  0
  7 23  1  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 13  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
249

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABACIAiDSCAAAAAAgAAAICAEAAAgABAIAIQACAAAEgAAIIAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,5-dimethyl-1-vinyl-hex-4-enyl) propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid 3,7-dimethylocta-1,6-dien-3-yl ester

> <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-yl propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-1,6-dien-3-yl propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid (1,5-dimethyl-1-vinyl-hex-4-enyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
WAQIIHCCEMGYKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
210.162

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
210.313

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC(C)(CCC=C(C)C)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OC(C)(CCC=C(C)C)C=C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  6  3

$$$$