95392
 OpenBabel05082101102D

 29 29  0  0  1  0  0  0  0  0999 V2000
    2.2788   -0.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    1.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768   -0.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.0649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5878   -1.4739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5878   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8402    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -1.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -2.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -1.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465    1.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    1.1457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.5095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -2.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418    1.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046    2.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    2.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95392

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
192

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAARABQAAAAiAAAFIAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GSIXJEIRJVOUFB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
188.104859

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CC1(OCC(O1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CC1(OCC(O1)C)C

>  <PUBCHEM_CACTVS_TPSA>
44.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.104859

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
5  9  3
6  10  3

$$$$
