Mrv1652306031608082D          

 33 32  0  0  0  0            999 V2000
   -0.0296   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -4.0145    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
    0.3829   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -4.0145    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
    4.0954   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29 24  2  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
 31 18  1  0  0  0  0
 31 22  1  0  0  0  0
 32 19  1  0  0  0  0
 32 23  1  0  0  0  0
 33 20  1  0  0  0  0
 33 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010432

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(=O)OCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H44O8/c1-5-9-13-21(26)30-17-25(18-31-22(27)14-10-6-2,19-32-23(28)15-11-7-3)20-33-24(29)16-12-8-4/h5-20H2,1-4H3

> <INCHI_KEY>
ZQYCVIGMGPFQQS-UHFFFAOYSA-N

> <FORMULA>
C25H44O8

> <MOLECULAR_WEIGHT>
472.619

> <EXACT_MASS>
472.303618377

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.8935253611717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl pentanoate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.384607836666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.432404617343234

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
123.64929999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl pentanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pentanoic acid, 2,2-bis[[(1-oxopentyl)oxy]methyl]-1,3-propanediyl ester

> <CAS>
15834-04-5

> <SYNONYMS>
2,2-bis[[(1-oxopentyl)oxy]methyl]propane-1,3-diyl divalerate

$$$$