Mrv0541 02241223122D          

 14 13  0  0  0  0            999 V2000
    0.0000   -3.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -3.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398   -2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398   -1.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01414

> <DATABASE_NAME>
YMDB

> <SMILES>
CCC(CCCCCCC=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11(4-2)12(13)14/h3,11H,1,4-10H2,2H3,(H,13,14)

> <INCHI_KEY>
OHWFOMYHPLMVHI-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.427526264727152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyldec-9-enoic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.272737744666667

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.027134904597287

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
58.69720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyldec-9-enoic acid

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01414

> <GENERIC_NAME>
ethyl-9-decenoate

> <SYNONYMS>
9-Decenoic acid, ethyl ester; ethyl dec-9-enoate

$$$$