234561
  -OEChem-05181320102D

 26 26  0     0  0  0  0  0  0999 V2000
    5.3122   -0.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910   -2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    1.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    0.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    1.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    1.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    1.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    2.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    2.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -1.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 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 11  1  0  0  0  0
 10 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>
234561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
214

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAICCAAABACIACDSCAAACAAgIAAACAAAAEgBBAIAIAACEAAEgAAKIQIAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,5-diethyl-4-methoxy-furan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,5-diethyl-4-methoxy-2-furanone

> <PUBCHEM_IUPAC_NAME>
5,5-diethyl-4-methoxyfuran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,5-diethyl-4-methoxy-furan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5-diethyl-4-methoxy-furan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O3/c1-4-9(5-2)7(11-3)6-8(10)12-9/h6H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WYPNVWAAPWFIFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
170.094294

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
170.20566

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(=CC(=O)O1)OC)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C(=CC(=O)O1)OC)CC

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.094294

> <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

$$$$