Mrv1652306031605562D          

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    5.9289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0710   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
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 21  8  1  0  0  0  0
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 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012944

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(6-3)21-8-5-2/h23H,4-22H2,1-3H3

> <INCHI_KEY>
XJNUECKWDBNFJV-UHFFFAOYSA-N

> <FORMULA>
C24H48O2

> <MOLECULAR_WEIGHT>
368.646

> <EXACT_MASS>
368.365430786

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.377270175160874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecyl 2-ethylhexanoate

> <ALOGPS_LOGP>
9.52

> <JCHEM_LOGP>
9.60306812166667

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0715200730928

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
114.10379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadecyl 2-ethylhexanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hexanoic acid, 2-ethyl-, hexadecyl ester

> <CAS>
59130-69-7

> <SYNONYMS>
hexadecyl 2-ethylhexanoate

$$$$