Structure Database (LMSD)

O O
Common Name
2-Propenyl 3-methylbutanoate
Systematic Name
prop-2-en-1-yl 3-methylbutanoate
Synonyms
LM ID
LMFA07010742
Formula
C8H14O2
Exact Mass
Calculate m/z
142.09938
Sum Composition
WE 8:1
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)
HOMAGVUCNZNWBC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3
SMILES (Click to copy)
CC(CC(OCC=C)=O)C

References

Other Databases

KEGG ID
C19318
HMDB ID
HMDB0038036
CHEBI ID
82380
PubChem CID
17816

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 159.26
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.05
Molar Refractivity 41.10

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Created at
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Updated at
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