Mrv1572004191603182D          

 15 15  0  0  0  0            999 V2000
    1.4289    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011621

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1CCCCCCCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O/c1-13(15)14-11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3

> <INCHI_KEY>
FTPUBZGARRXJIM-UHFFFAOYSA-N

> <FORMULA>
C14H26O

> <MOLECULAR_WEIGHT>
210.361

> <EXACT_MASS>
210.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
26.70265256161659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclododecylethan-1-one

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.887194016

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.477035139028704

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346916113839958

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
65.003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclododecylethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Hexadecanoic acid, 2-ethylhexyl ester

> <CAS>
29806-73-3

> <SYNONYMS>
2-ethylhexyl palmitate

$$$$