Structure Database (LMSD)

Common Name
2-Propenyl 2-ethylbutanoate
Systematic Name
prop-2-en-1-yl 2-ethylbutanoate
Synonyms
LM ID
LMFA07010741
Formula
C9H16O2
Exact Mass
Calculate m/z
156.11503
Sum Composition
WE 9:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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)
NBKXNUWCFMZFMM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H16O2/c1-4-7-11-9(10)8(5-2)6-3/h4,8H,1,5-7H2,2-3H3
SMILES (Click to copy)
CCC(C(=O)OCC=C)CC

Other Databases

HMDB ID
HMDB0036208
CHEBI ID
171749
PubChem CID
61408

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 176.56
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.44
Molar Refractivity 45.72

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Created at
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Updated at
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