24020
  DSViewer          3D                             0

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.3656    0.2883    0.0531 O   0  0  0  0  0  0  0  0  0  1
    4.5443   -1.6611   -0.0294 O   0  0  0  0  0  0  0  0  0  2
    5.8678    0.3014    0.1224 C   0  0  3  0  0  0  0  0  0  3
    7.0122   -0.5956   -0.3894 C   0  0  0  0  0  0  0  0  0  4
    5.7679    1.6267   -0.6588 C   0  0  0  0  0  0  0  0  0  5
    4.5597   -0.4269    0.0436 C   0  0  0  0  0  0  0  0  0  6
    8.3541    0.1508   -0.2653 C   0  0  0  0  0  0  0  0  0  7
    2.2608   -0.6159   -0.0299 C   0  0  0  0  0  0  0  0  0  8
    0.9451    0.1820   -0.0208 C   0  0  0  0  0  0  0  0  0  9
    6.0567    0.5539    1.1757 H   0  0  0  0  0  0  0  0  0 10
    7.0496   -1.5087    0.2045 H   0  0  0  0  0  0  0  0  0 11
    6.8340   -0.8484   -1.4346 H   0  0  0  0  0  0  0  0  0 12
    4.9470    2.2229   -0.2604 H   0  0  0  0  0  0  0  0  0 13
    5.5847    1.4152   -1.7123 H   0  0  0  0  0  0  0  0  0 14
    6.7013    2.1804   -0.5567 H   0  0  0  0  0  0  0  0  0 15
    9.1600   -0.4870   -0.6282 H   0  0  0  0  0  0  0  0  0 16
    8.5343    0.4040    0.7795 H   0  0  0  0  0  0  0  0  0 17
    8.3188    1.0641   -0.8592 H   0  0  0  0  0  0  0  0  0 18
    2.3305   -1.1913   -0.9530 H   0  0  0  0  0  0  0  0  0 19
    2.2808   -1.2936    0.8236 H   0  0  0  0  0  0  0  0  0 20
    0.1019   -0.5059   -0.0840 H   0  0  0  0  0  0  0  0  0 21
    0.9248    0.8600   -0.8740 H   0  0  0  0  0  0  0  0  0 22
    0.8751    0.7577    0.9021 H   0  0  0  0  0  0  0  0  0 23
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 10  1  0  0  0
  4  7  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
88.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAACAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-methylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbutanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 2-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-methylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbutyric acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HCRBXQFHJMCTLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
130.099

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
130.185

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.099

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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  10  3

$$$$