Structure Database (LMSD)

O O
Common Name
Methyl 3,5-dimethyl-dodecanoate
Systematic Name
Methyl 3,5-dimethyl-dodecanoate
Synonyms
  • WE(1:0/12:0(3Me,5Me))
LM ID
LMFA07010486
Formula
C15H30O2
Exact Mass
Calculate m/z
242.22458
Sum Composition
SFE 15:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
PWVKWNHPMFZRLD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H30O2/c1-5-6-7-8-9-10-13(2)11-14(3)12-15(16)17-4/h13-14H,5-12H2,1-4H3
SMILES (Click to copy)
O=C(CC(C)CC(C)CCCCCCC)OC

References

Comments
Pherobase Semiochemicals

Other Databases

PubChem CID
56935975

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 283.00
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.57
Molar Refractivity 72.95

Admin

Created at
-
Updated at
6th Jun 2022