Structure Database (LMSD)

Common Name
3R-methyl-undecanoic acid
Systematic Name
3R-methyl-undecanoic acid
Synonyms
LM ID
LMFA01020156
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)
SHTJBHFHMAKAPT-LLVKDONJSA-N
InChi (Click to copy)
InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-11(2)10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/t11-/m1/s1
SMILES (Click to copy)
C(C)CCCCCC[C@@H](C)CC(=O)O

Other Databases

CHEBI ID
179760
LIPIDBANK ID
DFA7124
PubChem CID
5282686

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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