Mrv0541 02241201182D          

 17 16  0  0  0  0            999 V2000
   12.3677   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0821   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5111   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2255   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9401   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6545   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3690   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0835   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7979   -7.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0835   -6.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6532   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6545   -6.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB027877

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)

> <INCHI_KEY>
XLKOZYOVXNPWGT-UHFFFAOYSA-N

> <FORMULA>
C14H26O3

> <MOLECULAR_WEIGHT>
242.3544

> <EXACT_MASS>
242.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.635000713083702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxotetradecanoic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.700162086333334

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053950588383103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
68.5748

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxotetradecanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027877

> <GENERIC_NAME>
3-Oxotetradecanoic acid

$$$$