221634
 OpenBabel05082101102D

 32 32  0  0  1  0  0  0  0  0999 V2000
    2.2788   -0.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    1.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.0396    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5878   -1.5784    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6756    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8402    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -1.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465    1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -2.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    1.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    0.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    0.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -2.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    2.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    2.4502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4513    2.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8995    2.6905    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  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
221634

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
204

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAARABIAAAAiAAAEAAAGAADKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O4/c1-4-12-9(11)5-6-10(3)13-7-8(2)14-10/h8H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IAZAUEBWBHMDGV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
202.120509

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
202.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCC1(OCC(O1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCC1(OCC(O1)C)C

>  <PUBCHEM_CACTVS_TPSA>
44.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.120509

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  11  3

$$$$
