54738021
  -OEChem-04262406022D

 30 30  0     1  0  0  0  0  0999 V2000
    4.5981   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54738021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAABgCIAiDSCAAACAAgIAAACAAAAEgIBAIAIAACUAAEgAAIsQKAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-5-methyl-6-(1-methylbutyl)pyran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-5-methyl-6-pentan-2-yl-2-pyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-4-oxidanyl-6-pentan-2-yl-pyran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-5-methyl-6-(1-methylbutyl)pyran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O3/c1-4-5-7(2)11-8(3)9(12)6-10(13)14-11/h6-7,12H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UVXUZQYPELYJOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
196.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
196.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)C1=C(C(=CC(=O)O1)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)C1=C(C(=CC(=O)O1)O)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  14  8
1  6  8
11  13  8
13  14  8
4  8  3
6  9  8
9  11  8

$$$$