Structure Database (LMSD)

Common Name
3R,5S-Dimethyldodecanoic acid
Systematic Name
3R,5S-Dimethyldodecanoic acid
Synonyms
LM ID
LMFA01010053
Status
Active
Exact Mass
Calculate m/z
228.20893
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

Other Databases

CHEBI ID
PubChem CID

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
-