Mrv0541 02241219482D          

 12 11  0  0  0  0            999 V2000
   -1.0301   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB013423

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

> <INCHI_KEY>
WQTZCQIRCYSUBQ-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.198560916963533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylnonanoic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.4316212189999993

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.258759558083999

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.4252

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylnonanoic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013423

> <GENERIC_NAME>
(±)-4-Methylnonanoic acid

$$$$