Structure Database (LMSD)

Common Name
8-Hydroxy-4,8-dimethyl-4E,9-decadienoic acid
Systematic Name
8-Hydroxy-4,8-dimethyl-4E,9-decadienoic acid
Synonyms
LM ID
LMFA01050373
Formula
C12H20O3
Exact Mass
Calculate m/z
212.141245
Sum Composition
FA 12:2;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
ZNKKFXWQFBPBCX-UXBLZVDNSA-N
InChi (Click to copy)
InChI=1S/C12H20O3/c1-4-12(3,15)9-5-6-10(2)7-8-11(13)14/h4,6,15H,1,5,7-9H2,2-3H3,(H,13,14)/b10-6+
SMILES (Click to copy)
C(CC/C(/C)=C/CCC(C)(O)C=C)(=O)O

Other Databases

CHEBI ID
168951
PubChem CID
44256500

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 234.61
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.80
Molar Refractivity 61.19

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Created at
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Updated at
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