Mrv0541 05061305382D          

 18 18  0  0  0  0            999 V2000
    2.7964   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -4.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528   -4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6883   -3.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8377   -5.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4554   -6.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -5.1410    0.0000 O   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
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025004

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCC1CC(C(O)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O4/c1-2-3-4-5-6-7-8-9-11-10-12(13(15)16)14(17)18-11/h11-12H,2-10H2,1H3,(H,15,16)

> <INCHI_KEY>
DKQLZKCYTLXNBN-UHFFFAOYSA-N

> <FORMULA>
C14H24O4

> <MOLECULAR_WEIGHT>
256.338

> <EXACT_MASS>
256.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.583776300525376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-nonyl-2-oxooxolane-3-carboxylic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.9353082576666676

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.093556602172378

> <JCHEM_PKA_STRONGEST_BASIC>
-7.196951635837937

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
67.74960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-nonyl-2-oxooxolane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid

$$$$