Mrv0541 05061306262D          

 13 12  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -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
    2.1138   -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
   -0.7441   -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
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   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   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005550

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C(C)C(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O4/c1-5-12-9(11)6(2)7(3)13-8(4)10/h6-7H,5H2,1-4H3

> <INCHI_KEY>
KYWLAHNPWLJLDJ-UHFFFAOYSA-N

> <FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.2209

> <EXACT_MASS>
188.104859

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.775928202900147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(acetyloxy)-2-methylbutanoate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.0998077

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.746739680550404

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
46.707800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(acetyloxy)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+/-)-ETHYL 3-ACETOXY-2-METHYLBUTYRATE

> <CAS>
139564-43-5

$$$$