6435838
 OpenBabel05082101102D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435838

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICAAAAAACIAihSgAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-ethylhept-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-ethyl-2-heptenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-ethylhept-2-enal

>  <PUBCHEM_IUPAC_NAME>
(E)-2-ethylhept-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-ethylhept-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-ethylhept-2-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h7-8H,3-6H2,1-2H3/b9-7+

>  <PUBCHEM_IUPAC_INCHIKEY>
RKQKOUYEJBHOFR-VQHVLOKHSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
140.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.22

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC/C=C(\CC)/C=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
