Structure Database (LMSD)

OH O
Common Name
3-tert-butyl-3-butenoic acid
Systematic Name
3-tert-butyl-3-butenoic acid
Synonyms
LM ID
LMFA01020126
Formula
C8H14O2
Exact Mass
Calculate m/z
142.09938
Sum Composition
FA 8:1
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)
FDWQCFNUKWFHGX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-6(5-7(9)10)8(2,3)4/h1,5H2,2-4H3,(H,9,10)
SMILES (Click to copy)
C=C(C(C)(C)C)CC(=O)O

References

Other Databases

CHEBI ID
165365
LIPIDBANK ID
DFA7094
PubChem CID
5282665

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 159.26
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.06
Molar Refractivity 40.85

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Created at
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Updated at
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