Structure Database (LMSD)

Common Name
2,2-dimethyl-4-pentenoic acid
Systematic Name
2,2-dimethyl-4-pentenoic acid
Synonyms
LM ID
LMFA01020121
Formula
Exact Mass
Calculate m/z
128.08373
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
BGUAPYRHJPWVEM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
SMILES (Click to copy)
C=CCC(C)(C)C(=O)O

Other Databases

CHEBI ID
LIPIDBANK ID
DFA7089
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 141.96
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.67
Molar Refractivity 36.23

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Created at
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Updated at
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