Structure Database (LMSD)

OH O
Common Name
4-methyl-4-pentenoic acid
Systematic Name
4-methyl-4-pentenoic acid
Synonyms
LM ID
LMFA01020098
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)
HVHBTFZQLHOFHA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h1,3-4H2,2H3,(H,7,8)
SMILES (Click to copy)
C=C(C)CCC(=O)O

References

Other Databases

CHEBI ID
180384
LIPIDBANK ID
DFA7066
PubChem CID
5282648

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 1.43
Molar Refractivity 31.68

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Created at
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Updated at
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