Structure Database (LMSD)

Common Name
cis-(7R,8S)-Epoxy-2-methyleicosane
Systematic Name
cis-(7R,8S)-Epoxy-2-methyleicosane
Synonyms
LM ID
LMFA12000305
Formula
C21H42O
Exact Mass
Calculate m/z
310.323565
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
PJHDGXKZPWJTBM-LEWJYISDSA-N
InChi (Click to copy)
InChI=1S/C21H42O/c1-4-5-6-7-8-9-10-11-12-13-17-20-21(22-20)18-15-14-16-19(2)3/h19-21H,4-18H2,1-3H3/t20-,21+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(C)C

Other Databases

CHEBI ID
179412
PubChem CID
56936257

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 368.29
Topological Polar Surface Area 12.53
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.85
Molar Refractivity 99.45

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Created at
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Updated at
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