Mrv0541 02241215432D          

 10  9  0  0  0  0            999 V2000
    1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006599

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHI_KEY>
NKBWMBRPILTCRD-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.11820850894355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylheptanoic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7984510709999997

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.148228133398498

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.249100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylheptanoic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-METHYLHEPTANOIC ACID

> <CAS>
1188-02-9

> <SYNONYMS>
(±)-2-Methylheptanoic acid

$$$$