Structure Database (LMSD)

Common Name
2,3-Heptanedione
Systematic Name
2,3-Heptanedione
Synonyms
LM ID
LMFA12000013
Formula
C7H12O2
Exact Mass
Calculate m/z
128.08373
Status
Active
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)
FJPGAMCQJNLTJC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
SMILES (Click to copy)
CC(=O)C(=O)CCCC

Other Databases

HMDB ID
HMDB0031476
CHEBI ID
88623
PubChem CID
60983

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 141.96
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.33
Molar Refractivity 35.21

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Created at
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Updated at
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