Mrv0541 02241221392D          

 11 10  0  0  0  0            999 V2000
    9.9000   -6.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -6.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -6.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -6.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -6.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -6.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -6.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -7.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -8.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -8.9571    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
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006992

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(CC)OC=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-3-5-6-7-9(4-2)11-8-10/h8-9H,3-7H2,1-2H3

> <INCHI_KEY>
PPJCPDSDDKESKL-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.076109675947897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octan-3-yl formate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.025983398

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.825166671751302

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.9407

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octan-3-yl formate

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-OCTYL FORMATE

> <CAS>
84434-65-1

$$$$