Structure Database (LMSD)

Common Name
2-Keto-n-heptylic acid
Systematic Name
2-oxo-heptanoic acid
Synonyms
LM ID
LMFA01060011
Formula
C7H12O3
Exact Mass
Calculate m/z
144.078645
Sum Composition
FA 7:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
IDDYNNYMUPHFMO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O3/c1-2-3-4-5-6(8)7(9)10/h2-5H2,1H3,(H,9,10)
SMILES (Click to copy)
C(CC)CCC(=O)C(=O)O

Other Databases

CHEBI ID
179405
LIPIDBANK ID
DFA0395
PubChem CID
5282977

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 150.75
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.22
Molar Refractivity 36.78

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Created at
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Updated at
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