Mrv1652306031609252D          

 14 14  0  0  0  0            999 V2000
   -2.5875   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    0.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -0.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -1.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013585

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1(COC(=O)C=C)COCOC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O4/c1-3-9(11)14-7-10(4-2)5-12-8-13-6-10/h3H,1,4-8H2,2H3

> <INCHI_KEY>
STGXUBIZGYMIRM-UHFFFAOYSA-N

> <FORMULA>
C10H16O4

> <MOLECULAR_WEIGHT>
200.234

> <EXACT_MASS>
200.104858995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.76003828105266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-ethyl-1,3-dioxan-5-yl)methyl prop-2-enoate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.6423340659999999

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.001677357125164

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
50.69610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-ethyl-1,3-dioxan-5-yl)methyl prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Propenoic acid, (5-ethyl-1,3-dioxan-5-yl)methyl ester

> <CAS>
66492-51-1

> <SYNONYMS>
(5-ethyl-1,3-dioxan-5-yl)methyl acrylate

$$$$