Structure Database (LMSD)

Common Name
4-ethyl-2-methyl-2-octenoic acid
Systematic Name
4-ethyl-2-methyl-2-octenoic acid
Synonyms
LM ID
LMFA01020131
Formula
C11H20O2
Exact Mass
Calculate m/z
184.14633
Sum Composition
FA 11:1
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]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
IELNITCVUCUISP-CMDGGOBGSA-N
InChi (Click to copy)
InChI=1S/C11H20O2/c1-4-6-7-10(5-2)8-9(3)11(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)/b9-8+
SMILES (Click to copy)
CCCCC(CC)/C=C(\C)/C(=O)O

Other Databases

CHEBI ID
196484
LIPIDBANK ID
DFA7099
PubChem CID
5282670

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 211.16
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.23
Molar Refractivity 54.70

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Updated at
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