62378
  DSViewer          3D                             0

 30 30  0  0  0  0  0  0  0  0999 V2000
    5.9744   -2.3346   -0.0002 O   0  0  0  0  0  0  0  0  0  1
    3.6241   -1.8811    0.0002 C   0  0  0  0  0  0  0  0  0  2
    3.5702   -0.3508    0.0001 C   0  0  0  0  0  0  0  0  0  3
    2.5415   -2.6412    0.0004 C   0  0  0  0  0  0  0  0  0  4
    2.8514   -4.1283    0.0005 C   0  0  0  0  0  0  0  0  0  5
    4.9594    0.3151    0.0002 C   0  0  0  0  0  0  0  0  0  6
    4.4318   -4.1806    0.0002 C   0  0  0  0  0  0  0  0  0  7
    4.8013   -2.7260    0.0001 C   0  0  0  0  0  0  0  0  0  8
    4.8071    1.8438    0.0001 C   0  0  0  0  0  0  0  0  0  9
    6.2055    2.4874    0.0003 C   0  0  0  0  0  0  0  0  0 10
    1.1427   -2.0935    0.0006 C   0  0  0  0  0  0  0  0  0 11
    6.0684    4.0201    0.0002 C   0  0  0  0  0  0  0  0  0 12
    3.0321   -0.0250   -0.8901 H   0  0  0  0  0  0  0  0  0 13
    3.0320   -0.0249    0.8902 H   0  0  0  0  0  0  0  0  0 14
    2.4467   -4.6097    0.8907 H   0  0  0  0  0  0  0  0  0 15
    2.4464   -4.6099   -0.8896 H   0  0  0  0  0  0  0  0  0 16
    5.5077    0.0068    0.8903 H   0  0  0  0  0  0  0  0  0 17
    5.5078    0.0067   -0.8899 H   0  0  0  0  0  0  0  0  0 18
    4.8098   -4.6834    0.8904 H   0  0  0  0  0  0  0  0  0 19
    4.8096   -4.6836   -0.8899 H   0  0  0  0  0  0  0  0  0 20
    4.2613    2.1564   -0.8901 H   0  0  0  0  0  0  0  0  0 21
    4.2611    2.1564    0.8902 H   0  0  0  0  0  0  0  0  0 22
    6.7497    2.1720    0.8904 H   0  0  0  0  0  0  0  0  0 23
    6.7499    2.1720   -0.8898 H   0  0  0  0  0  0  0  0  0 24
    0.4293   -2.9175    0.0007 H   0  0  0  0  0  0  0  0  0 25
    0.9911   -1.4825   -0.8893 H   0  0  0  0  0  0  0  0  0 26
    0.9913   -1.4824    0.8904 H   0  0  0  0  0  0  0  0  0 27
    7.0593    4.4740    0.0003 H   0  0  0  0  0  0  0  0  0 28
    5.5242    4.3367    0.8901 H   0  0  0  0  0  0  0  0  0 29
    5.5244    4.3367   -0.8897 H   0  0  0  0  0  0  0  0  0 30
  1  8  2  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  2  8  1  0  0  0
  3  6  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  9  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 12  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62378

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
201

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAEgAABIAAAAAAAAAgAAIAQMIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-2-pentyl-cyclopent-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-pentyl-1-cyclopent-2-enone

> <PUBCHEM_IUPAC_NAME>
3-methyl-2-pentylcyclopent-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-pentyl-cyclopent-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amyl-3-methyl-cyclopent-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YCIXWYOBMVNGTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
166.136

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
166.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=C(CCC1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=C(CCC1=O)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.136

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
