638011
  DSViewer          3D                             0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0959   -0.7038   -0.0003 O   0  0  0  0  0  0  0  0  0  1
    4.8892   -0.8945   -0.0001 C   0  0  0  0  0  0  0  0  0  2
    6.0866    0.0765    0.0004 C   0  0  0  0  0  0  0  0  0  3
    3.5880   -0.1305    0.0001 C   0  0  0  0  0  0  0  0  0  4
    7.3689   -0.7075    0.0001 C   0  0  0  0  0  0  0  0  0  5
    8.5470   -0.0833    0.0004 C   0  0  0  0  0  0  0  0  0  6
    3.5857    1.3778    0.0008 C   0  0  0  0  0  0  0  0  0  7
    2.4352   -0.7981   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    9.8150   -0.8864    0.0002 C   0  0  0  0  0  0  0  0  0  9
    8.6151    1.4206    0.0010 C   0  0  0  0  0  0  0  0  0 10
    1.1609   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0 11
    4.9365   -1.5214   -0.8905 H   0  0  0  0  0  0  0  0  0 12
    4.9364   -1.5222    0.8898 H   0  0  0  0  0  0  0  0  0 13
    6.0450    0.7045   -0.8895 H   0  0  0  0  0  0  0  0  0 14
    6.0449    0.7038    0.8908 H   0  0  0  0  0  0  0  0  0 15
    7.3354   -1.7970   -0.0003 H   0  0  0  0  0  0  0  0  0 16
    2.5577    1.7401    0.0009 H   0  0  0  0  0  0  0  0  0 17
    4.0989    1.7428   -0.8889 H   0  0  0  0  0  0  0  0  0 18
    4.0988    1.7420    0.8909 H   0  0  0  0  0  0  0  0  0 19
   10.6721   -0.2131    0.0005 H   0  0  0  0  0  0  0  0  0 20
    9.8475   -1.5147   -0.8899 H   0  0  0  0  0  0  0  0  0 21
    9.8474   -1.5154    0.8898 H   0  0  0  0  0  0  0  0  0 22
    9.6579    1.7376    0.0011 H   0  0  0  0  0  0  0  0  0 23
    8.1183    1.8069    0.8910 H   0  0  0  0  0  0  0  0  0 24
    8.1184    1.8076   -0.8888 H   0  0  0  0  0  0  0  0  0 25
    2.4405   -1.8881   -0.0007 H   0  0  0  0  0  0  0  0  0 26
    1.1516    1.0133    0.0005 H   0  0  0  0  0  0  0  0  0 27
  1 11  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  3  5  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  7  1  0  0  0
  4  8  2  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 11  1  0  0  0
  8 26  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 27  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638011

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
171

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICAAAAAACIAihSgAAAAAAgAAAACAAAAEgAAAIAAQAAAAAAgAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-3,7-dimethylocta-2,6-dienal

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-3,7-dimethylocta-2,6-dienal

> <PUBCHEM_IUPAC_NAME>
(2E)-3,7-dimethylocta-2,6-dienal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-3,7-dimethylocta-2,6-dienal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-3,7-dimethylocta-2,6-dienal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

> <PUBCHEM_IUPAC_INCHIKEY>
WTEVQBCEXWBHNA-JXMROGBWSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
152.12

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.233

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/C=O)/C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
