Structure Database (LMSD)

OH O
Common Name
2-amyl 3-butenoic acid
Systematic Name
2-pentyl-3-butenoic acid
Synonyms
LM ID
LMFA01020127
Formula
C9H16O2
Exact Mass
Calculate m/z
156.11503
Sum Composition
FA 9:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

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

References

Other Databases

LIPIDBANK ID
DFA7095
PubChem CID
5282666

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 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.45
Molar Refractivity 45.46

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Created at
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Updated at
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