Structure Database (LMSD)

Common Name
3E-Hepten-2,5-dione
Systematic Name
3E-Hepten-2,5-dione
Synonyms
LM ID
LMFA12000238
Formula
C7H10O2
Exact Mass
Calculate m/z
126.06808
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
YTVSAHBJOWKZHT-SNAWJCMRSA-N
InChi (Click to copy)
InChI=1S/C7H10O2/c1-3-7(9)5-4-6(2)8/h4-5H,3H2,1-2H3/b5-4+
SMILES (Click to copy)
CC(=O)/C=C/C(=O)CC

Other Databases

CHEBI ID
195839
PubChem CID
10942420

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 139.32
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.11
Molar Refractivity 35.12

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Created at
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Updated at
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