Mrv1652309272007462D          

 17 16  0  0  0  0            999 V2000
10010.855710007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.571410007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.287010007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.000710007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.287010008.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.142010007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.426310007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.712710007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.997010007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.282110007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.567110007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.852110007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.137210007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.422310007.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.707510007.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.992410007.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.707510008.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB098106

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)

> <INCHI_KEY>
ZOCYQVNGROEVLU-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.95831712464826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-methyltetradecanoic acid

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
5.6544645440000005

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
72.43019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-methyltetradecanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB098106

> <GENERIC_NAME>
13-Methylmyristic acid

$$$$