61016
  DSViewer          3D                             0

 26 25  0  0  0  0  0  0  0  0999 V2000
    9.8386    0.2541   -0.1273 O   0  0  0  0  0  0  0  0  0  1
    6.2157    0.7108   -0.1729 C   0  0  0  0  0  0  0  0  0  2
    7.5008   -0.1081    0.0525 C   0  0  3  0  0  0  0  0  0  3
    4.9854   -0.1620    0.1328 C   0  0  0  0  0  0  0  0  0  4
    7.5197   -1.3485   -0.8629 C   0  0  0  0  0  0  0  0  0  5
    3.7348    0.6432   -0.0820 C   0  0  0  0  0  0  0  0  0  6
    2.5339    0.0773    0.0300 C   0  0  0  0  0  0  0  0  0  7
    8.7059    0.7347   -0.2439 C   0  0  0  0  0  0  0  0  0  8
    1.2986    0.9020   -0.1873 C   0  0  0  0  0  0  0  0  0  9
    2.4058   -1.3843    0.3684 C   0  0  0  0  0  0  0  0  0 10
    6.2179    1.5779    0.4877 H   0  0  0  0  0  0  0  0  0 11
    6.1752    1.0436   -1.2100 H   0  0  0  0  0  0  0  0  0 12
    7.5516   -0.4535    1.0951 H   0  0  0  0  0  0  0  0  0 13
    4.9794   -1.0266   -0.5311 H   0  0  0  0  0  0  0  0  0 14
    5.0272   -0.4989    1.1685 H   0  0  0  0  0  0  0  0  0 15
    8.4348   -1.9146   -0.6897 H   0  0  0  0  0  0  0  0  0 16
    7.4806   -1.0321   -1.9052 H   0  0  0  0  0  0  0  0  0 17
    6.6569   -1.9770   -0.6418 H   0  0  0  0  0  0  0  0  0 18
    3.8110    1.7014   -0.3321 H   0  0  0  0  0  0  0  0  0 19
    8.5826    1.7700   -0.5618 H   0  0  0  0  0  0  0  0  0 20
    0.4157    0.2765   -0.0555 H   0  0  0  0  0  0  0  0  0 21
    1.3066    1.3098   -1.1981 H   0  0  0  0  0  0  0  0  0 22
    1.2752    1.7192    0.5336 H   0  0  0  0  0  0  0  0  0 23
    1.3513   -1.6560    0.4143 H   0  0  0  0  0  0  0  0  0 24
    2.8723   -1.5762    1.3347 H   0  0  0  0  0  0  0  0  0 25
    2.9010   -1.9801   -0.3984 H   0  0  0  0  0  0  0  0  0 26
  1  8  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  2  0  0  0
  6 19  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
121

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAIIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dimethylhept-5-enal

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethyl-5-heptenal

> <PUBCHEM_IUPAC_NAME>
2,6-dimethylhept-5-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dimethylhept-5-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethylhept-5-enal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YGFGZTXGYTUXBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
140.12

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
140.223

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  5  3

$$$$
