Mrv1652306031607522D          

 24 23  0  0  0  0            999 V2000
    7.4763   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 P   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  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044207

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCP(=O)(CCCCCC)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H47OP/c1-4-7-10-13-15-18-21-24(23,20-17-12-9-6-3)22-19-16-14-11-8-5-2/h4-22H2,1-3H3

> <INCHI_KEY>
MKEFGIKZZDCMQC-UHFFFAOYSA-N

> <FORMULA>
C22H47OP

> <MOLECULAR_WEIGHT>
358.591

> <EXACT_MASS>
358.336453131

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.481181286753326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[hexyl(octyl)phosphoryl]octane

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
6.448207660333335

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.502608233589132

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
111.86119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[hexyl(octyl)phosphoryl]octane

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-[hexyl(octyl)phosphoryl]octane

> <CAS>
31160-66-4

$$$$