Mrv0541 02241203492D          

 12 11  0  0  0  0            999 V2000
    7.4856   -8.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001   -9.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3435   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579   -8.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6290   -8.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7720   -8.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9146   -8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4865   -8.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001   -8.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2009   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9153   -8.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2009   -7.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012183

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)\C=C\CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5+

> <INCHI_KEY>
OCALSPDXYQHUHA-FNORWQNLSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.461923308606032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-8-methylnon-6-enoic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.0696995623333327

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.193366080141524

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
50.5418

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-8-methylnon-6-enoic acid

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0012183

> <GENERIC_NAME>
8-Methylnonenoate

$$$$