Structure Database (LMSD)

Common Name
9-keto lauric acid
Systematic Name
9-oxo-dodecanoic acid
Synonyms
LM ID
LMFA01060040
Formula
C12H22O3
Exact Mass
Calculate m/z
214.156895
Sum Composition
FA 12:1;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)
RGTQITVBYIOWHV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H22O3/c1-2-8-11(13)9-6-4-3-5-7-10-12(14)15/h2-10H2,1H3,(H,14,15)
SMILES (Click to copy)
C(CCCC(=O)CCC)CCCC(=O)O

Other Databases

CHEBI ID
180012
LIPIDBANK ID
DFA0424
PubChem CID
5282988

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 237.25
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.17
Molar Refractivity 59.87

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Created at
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Updated at
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