Structure Database (LMSD)

OH O
Common Name
4,11-dimethyldodecanoic acid
Systematic Name
4,11-dimethyldodecanoic acid
Synonyms
LM ID
LMFA01020431
Formula
C14H28O2
Exact Mass
Calculate m/z
228.20893
Sum Composition
FA 14:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
DKATXZUJCLGWLX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H28O2/c1-12(2)8-6-4-5-7-9-13(3)10-11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)
SMILES (Click to copy)
C(=O)(O)CCC(C)CCCCCCC(C)C

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

Other Databases

PubChem CID
101098113

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 265.70
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.48
Molar Refractivity 68.57

Admin

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