6438070
  DSViewer          3D                             0

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.3705   -1.2210   -0.1855 O   0  0  0  0  0  0  0  0  0  1
   10.4489   -1.0283    0.6682 O   0  0  0  0  0  0  0  0  0  2
    7.1495   -0.6727   -0.6345 C   0  0  3  0  0  0  0  0  0  3
    7.2882    0.8471   -0.8870 C   0  0  0  0  0  0  0  0  0  4
    7.8087    1.4864    0.3934 C   0  0  0  0  0  0  0  0  0  5
    6.0539   -0.9518    0.4247 C   0  0  0  0  0  0  0  0  0  6
    9.2630    1.0266    0.5814 C   0  0  0  0  0  0  0  0  0  7
    9.3895   -0.4729    0.3800 C   0  0  0  0  0  0  0  0  0  8
    4.7386   -0.4353   -0.0894 C   0  0  0  0  0  0  0  0  0  9
    3.5958   -0.8417    0.4564 C   0  0  0  0  0  0  0  0  0 10
    2.2928   -0.3269   -0.0820 C   0  0  0  0  0  0  0  0  0 11
    1.1291   -1.1223    0.5364 C   0  0  0  0  0  0  0  0  0 12
    6.8428   -1.1759   -1.5603 H   0  0  0  0  0  0  0  0  0 13
    7.9899    1.0250   -1.7019 H   0  0  0  0  0  0  0  0  0 14
    6.3171    1.2702   -1.1443 H   0  0  0  0  0  0  0  0  0 15
    7.7699    2.5725    0.3094 H   0  0  0  0  0  0  0  0  0 16
    7.2044    1.1653    1.2418 H   0  0  0  0  0  0  0  0  0 17
    5.9815   -2.0248    0.6025 H   0  0  0  0  0  0  0  0  0 18
    6.3074   -0.4450    1.3559 H   0  0  0  0  0  0  0  0  0 19
    9.8952    1.5383   -0.1443 H   0  0  0  0  0  0  0  0  0 20
    9.5891    1.2795    1.5903 H   0  0  0  0  0  0  0  0  0 21
    4.7217    0.2767   -0.9146 H   0  0  0  0  0  0  0  0  0 22
    3.6054   -1.5444    1.2896 H   0  0  0  0  0  0  0  0  0 23
    2.1867    0.7278    0.1719 H   0  0  0  0  0  0  0  0  0 24
    2.2766   -0.4437   -1.1656 H   0  0  0  0  0  0  0  0  0 25
    0.1836   -0.7476    0.1446 H   0  0  0  0  0  0  0  0  0 26
    1.1444   -1.0062    1.6201 H   0  0  0  0  0  0  0  0  0 27
    1.2342   -2.1772    0.2829 H   0  0  0  0  0  0  0  0  0 28
  1  3  1  0  0  0
  1  8  1  0  0  0
  2  8  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  9  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
173

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIzCDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(E)-pent-2-enyl]tetrahydropyran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(E)-pent-2-enyl]-2-oxanone

> <PUBCHEM_IUPAC_NAME>
6-[(E)-pent-2-enyl]oxan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(E)-pent-2-enyl]oxan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(E)-pent-2-enyl]tetrahydropyran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3+

> <PUBCHEM_IUPAC_INCHIKEY>
XPPALVZZCMPTIV-ONEGZZNKSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
168.115

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
168.233

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC1CCCC(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C/CC1CCCC(=O)O1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  13  3

$$$$
