Mrv1572004251604002D          

 17 16  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  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 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007329

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(=O)OCC(C)OC(=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O4/c1-6-9(3)12(14)16-8-11(5)17-13(15)10(4)7-2/h9-11H,6-8H2,1-5H3

> <INCHI_KEY>
MDBWDQSQRMQYDX-UHFFFAOYSA-N

> <FORMULA>
C13H24O4

> <MOLECULAR_WEIGHT>
244.331

> <EXACT_MASS>
244.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.325689735057953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-methylbutanoyl)oxy]propan-2-yl 2-methylbutanoate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.4663283453333333

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.776920964222173

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
64.88020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2-methylbutanoyl)oxy]propan-2-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
PROPYLENEGLYCOL DI-2-METHYLBUTYRATE

> <CAS>
15514-30-0

$$$$