Mrv1652306031608112D          

 16 16  0  0  0  0            999 V2000
    0.0467    4.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    4.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011404

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)(CCC(C)C)C(=O)OCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O3/c1-5-13(4,7-6-10(2)3)12(14)16-9-11-8-15-11/h10-11H,5-9H2,1-4H3

> <INCHI_KEY>
DHEHEJGXTUCSQF-UHFFFAOYSA-N

> <FORMULA>
C13H24O3

> <MOLECULAR_WEIGHT>
228.332

> <EXACT_MASS>
228.172544633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.657487380013595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(oxiran-2-yl)methyl 2-ethyl-2,5-dimethylhexanoate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.6286451436666662

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.195165867103869

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
62.812500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxiran-2-ylmethyl 2-ethyl-2,5-dimethylhexanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Neodecanoic acid, oxiranylmethyl ester

> <CAS>
26761-45-5

> <SYNONYMS>
2,3-epoxypropyl neodecanoate

$$$$