Structure Database (LMSD)

Common Name
3R,5S-Dimethyldodecanoic acid
Systematic Name
3R,5S-Dimethyldodecanoic acid
Synonyms
LM ID
LMFA01010053
Formula
C14H28O2
Exact Mass
Calculate m/z
228.20893
Sum Composition
FA 14:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Straight chain fatty acids [FA0101]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Prionus californicus (#173819)
Insecta (#50557)
Determination of the relative and absolute configurations of the female-produced sex pheromone of the cerambycid beetle Prionus californicus.,
J Chem Ecol, 2011
Pubmed ID: 21127949

String Representations

InChiKey (Click to copy)
BJCDOTOCKDZJAQ-QWHCGFSZSA-N
InChi (Click to copy)
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-12(2)10-13(3)11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/t12-,13+/m0/s1
SMILES (Click to copy)
C(C[C@H](C)C[C@@H](C)CCCCCCC)(=O)O

Other Databases

CHEBI ID
179785
PubChem CID
56935800

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
-
Updated at
16th Feb 2021