Structure Database (LMSD)

O O
Common Name
Isopentyl 3-methyl-2-butenoate
Systematic Name
3-methylbutyl 3-methylbut-2-enoate
Synonyms
LM ID
LMFA07010918
Formula
C10H18O2
Exact Mass
Calculate m/z
170.13068
Sum Composition
WE 10:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
DBGLRAHCYJTYEH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h7-8H,5-6H2,1-4H3
SMILES (Click to copy)
C/C(=C/C(OCCC(C)C)=O)/C

References

Other Databases

HMDB ID
HMDB0040530
CHEBI ID
180210
PubChem CID
92570

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 193.86
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.83
Molar Refractivity 50.34

Admin

Created at
-
Updated at
-