Structure Database (LMSD)

Common Name
(E,E)-2-methyl-6-oxohepta-2,4-dienol
Systematic Name
(3E,5E)-7-hydroxy-6-methylhepta-3,5-dien-2-one
Synonyms
LM ID
LMFA05000562
Formula
C8H12O2
Exact Mass
Calculate m/z
140.08373
Sum Composition
FOH 8:3;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
CZHVRQOHHDVSOA-HJIKTHEYSA-N
InChi (Click to copy)
InChI=1S/C8H12O2/c1-7(6-9)4-3-5-8(2)10/h3-5,9H,6H2,1-2H3/b5-3+,7-4+
SMILES (Click to copy)
CC(=O)/C=C/C=C(\C)/CO

Other Databases

CHEBI ID
53533
PubChem CID
5281928

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 156.62
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.35
Molar Refractivity 41.15

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Created at
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Updated at
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