Mrv1572004251601222D          

 12 12  0  0  0  0            999 V2000
    0.7846    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    1.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    3.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005549

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CC1(C)OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4/c1-3-10-7(9)6-8(2)11-4-5-12-8/h3-6H2,1-2H3

> <INCHI_KEY>
XWEOGMYZFCHQNT-UHFFFAOYSA-N

> <FORMULA>
C8H14O4

> <MOLECULAR_WEIGHT>
174.196

> <EXACT_MASS>
174.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.68123782855047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.6976878346666662

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0519939945141115

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
42.148100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fructone

> <JCHEM_VEBER_RULE>
0

> <NAME>
ETHYL ACETOACETATE ETHYLENEGLYCOL KETAL

> <CAS>
6413-10-1

> <SYNONYMS>
1,3-Dioxolane-2-acetic acid, 2-methyl-, ethyl ester; ethyl 2-methyl-1,3-dioxolane-2-acetate

$$$$