2,4-DIMETHYLHEPTA-2,2-DIENAL.

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key OHHBZXXERXNTNR-RMKNXTFCSA-N
Smiles CCCC(C)C=C(/C)C=O
InChI
InChI=1S/C9H16O/c1-4-5-8(2)6-9(3)7-10/h6-8H,4-5H2,1-3H3/b9-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O1
Molecular Weight 140.12
AlogP 2.57
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 85136-08-9
NORMAN SUSDAT
PubChem 6366044
ChemSpider 4896683.0
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