Structure Database (LMSD)

OH O
Common Name
3-methyl-4-pentenoic acid
Systematic Name
3-methyl-4-pentenoic acid
Synonyms
LM ID
LMFA01020113
Formula
C6H10O2
Exact Mass
Calculate m/z
114.06808
Sum Composition
FA 6:1
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)
QNPZXLANENFTFK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
SMILES (Click to copy)
C=CC(C)CC(=O)O

References

Other Databases

CHEBI ID
180391
LIPIDBANK ID
DFA7081
PubChem CID
3456032

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 124.66
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.28
Molar Refractivity 31.61

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Created at
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Updated at
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