Structure Database (LMSD)

Common Name
5-methyl-undecanoic acid
Systematic Name
5-methyl-undecanoic acid
Synonyms
LM ID
LMFA01020056
Formula
C12H24O2
Exact Mass
Calculate m/z
200.17763
Sum Composition
FA 12:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
QGQVTZUPMLKUNC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H24O2/c1-3-4-5-6-8-11(2)9-7-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
SMILES (Click to copy)
C(C)CCCCC(C)CCCC(=O)O

Other Databases

CHEBI ID
179757
LIPIDBANK ID
DFA7024
PubChem CID
5282635

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 231.10
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.85
Molar Refractivity 59.41

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Created at
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Updated at
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