7795
  DSViewer          3D                             0

 29 28  0  0  0  0  0  0  0  0999 V2000
    5.3755    0.9850   -0.4277 O   0  0  0  0  0  0  0  0  0  1
    4.2979   -0.6681    0.7144 O   0  0  0  0  0  0  0  0  0  2
    9.0539    0.2912    0.0673 C   0  0  0  0  0  0  0  0  0  3
    7.7946    1.0034   -0.4643 C   0  0  0  0  0  0  0  0  0  4
    6.5297    0.2964    0.0576 C   0  0  0  0  0  0  0  0  0  5
   10.3073    1.0120   -0.4623 C   0  0  0  0  0  0  0  0  0  6
    9.0675   -1.1746   -0.4101 C   0  0  0  0  0  0  0  0  0  7
    2.8757    0.8981   -0.3642 C   0  0  0  0  0  0  0  0  0  8
    1.7669    0.0236    0.2479 C   0  0  0  0  0  0  0  0  0  9
    4.2198    0.3464    0.0140 C   0  0  0  0  0  0  0  0  0 10
    0.3918    0.5997   -0.1366 C   0  0  0  0  0  0  0  0  0 11
    9.0527    0.3189    1.1666 H   0  0  0  0  0  0  0  0  0 12
    7.7952    2.0391   -0.1244 H   0  0  0  0  0  0  0  0  0 13
    7.7985    0.9780   -1.5540 H   0  0  0  0  0  0  0  0  0 14
    6.5293    0.3067    1.1476 H   0  0  0  0  0  0  0  0  0 15
    6.5154   -0.7344   -0.2965 H   0  0  0  0  0  0  0  0  0 16
   11.2002    0.5111   -0.0885 H   0  0  0  0  0  0  0  0  0 17
   10.3027    2.0475   -0.1218 H   0  0  0  0  0  0  0  0  0 18
   10.3074    0.9883   -1.5521 H   0  0  0  0  0  0  0  0  0 19
    9.9600   -1.6724   -0.0311 H   0  0  0  0  0  0  0  0  0 20
    9.0717   -1.2023   -1.4998 H   0  0  0  0  0  0  0  0  0 21
    8.1805   -1.6868   -0.0374 H   0  0  0  0  0  0  0  0  0 22
    2.7774    0.9009   -1.4497 H   0  0  0  0  0  0  0  0  0 23
    2.7831    1.9168    0.0122 H   0  0  0  0  0  0  0  0  0 24
    1.8543   -0.9939   -0.1331 H   0  0  0  0  0  0  0  0  0 25
    1.8674    0.0158    1.3332 H   0  0  0  0  0  0  0  0  0 26
   -0.3952   -0.0180    0.2958 H   0  0  0  0  0  0  0  0  0 27
    0.2914    0.6081   -1.2219 H   0  0  0  0  0  0  0  0  0 28
    0.3045    1.6175    0.2439 H   0  0  0  0  0  0  0  0  0 29
  1  5  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
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 11  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
108

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAACAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopentyl butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid 3-methylbutyl ester

> <PUBCHEM_IUPAC_NAME>
3-methylbutyl butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbutyl butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid isoamyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PQLMXFQTAMDXIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
158.131

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
158.238

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OCCC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)OCCC(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$