Structure Database (LMSD)

Common Name
3S,13R-Dimethylheptadecane
Systematic Name
3S,13R-Dimethylheptadecane
Synonyms
LM ID
LMFA11000022
Formula
C19H40
Exact Mass
Calculate m/z
268.313001
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Hydrocarbons [FA11]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nepytia freemani (#942327)
Insecta (#50557)
Optical isomers of 3,13-dimethylheptadecane: Sex pheromone components of the western false hemlock looper,Nepytia freemani (Lepidoptera: Geometridae).,
J Chem Ecol, 1995
Pubmed ID: 24233904

String Representations

InChiKey (Click to copy)
SHJISVVEHWFONS-RBUKOAKNSA-N
InChi (Click to copy)
InChI=1S/C19H40/c1-5-7-15-19(4)17-14-12-10-8-9-11-13-16-18(3)6-2/h18-19H,5-17H2,1-4H3/t18-,19+/m0/s1
SMILES (Click to copy)
CC[C@H](C)CCCCCCCCC[C@H](C)CCCC

Other Databases

PubChem CID
15291111

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 337.26
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 7.37
Molar Refractivity 89.70

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Created at
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Updated at
12th Dec 2025