Mrv0541 02241201182D          

 13 12  0  0  0  0            999 V2000
    9.4475   -5.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1619   -5.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765   -5.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909   -5.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3054   -5.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0199   -5.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7343   -5.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4488   -5.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1633   -5.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8778   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1633   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7343   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7330   -5.5172    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
  7 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB027872

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)

> <INCHI_KEY>
YXTHWTPUTHTODU-UHFFFAOYSA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.2481

> <EXACT_MASS>
186.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.185693483817783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxodecanoic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.921887426333332

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.05395058844839

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598363

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
50.1708

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxodecanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027872

> <GENERIC_NAME>
3-Oxodecanoic acid

$$$$