80865
 OpenBabel05082101102D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   -0.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    1.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    0.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -2.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -2.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -2.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -2.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    0.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    0.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    0.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    0.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    1.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    2.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  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
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80865

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
160

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAARABQAAAAiAAAFIAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
XWEOGMYZFCHQNT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
174.089209

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
44.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.089209

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
