Structure Database (LMSD)

Common Name
Methyl 3,7-dimethyl-6E-octenoate
Systematic Name
Methyl 3,7-dimethyl-6E-octenoate
Synonyms
  • WE(1:0/8:1(6E)(3Me,7Me))
LM ID
LMFA07010524
Formula
C11H20O2
Exact Mass
Calculate m/z
184.14633
Sum Composition
SFE 11:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
ZFLPOPCZMXGUOJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
SMILES (Click to copy)
O=C(CC(C)CC/C=C(\C)/C)OC

Other Databases

HMDB ID
HMDB0037225
CHEBI ID
172062
PubChem CID
61290

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 211.16
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.93
Molar Refractivity 54.46

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Created at
-
Updated at
6th Jun 2022