Structure Database (LMSD)

Common Name
2-ene-Valproic acid
Systematic Name
(2E)-2-propylpent-2-enoic acid
Synonyms
LM ID
LMFA01030968
Formula
Exact Mass
Calculate m/z
142.09938
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
ZKNJEOBYOLUGKJ-FNORWQNLSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5+
SMILES (Click to copy)
CC/C=C(/C(=O)O)\CCC

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 159.26
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.21
Molar Refractivity 40.92

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Created at
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Updated at
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