Structure Database (LMSD)

Common Name
4,9-dimethyldecanoic acid
Systematic Name
4,9-dimethyldecanoic acid
Synonyms
LM ID
LMFA01020430
Formula
C12H24O2
Exact Mass
Calculate m/z
200.17763
Sum Composition
FA 12:0
Status
Curated
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bacillus (#1386)
Bacilli (#91061)
Characterization of novel methyl-branched chain fatty acids from a halophilic Bacillus species.,
J Nat Prod, 2001
Pubmed ID: 11430016

String Representations

InChiKey (Click to copy)
ROSUZCIPJNWOTA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H24O2/c1-10(2)6-4-5-7-11(3)8-9-12(13)14/h10-11H,4-9H2,1-3H3,(H,13,14)
SMILES (Click to copy)
C(CCC(C)CCCCC(C)C)(=O)O

Other Databases

PubChem CID
88167110

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 231.10
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.70
Molar Refractivity 59.34

Admin

Created at
8th May 2020
Updated at
29th Mar 2024