Structure Database (LMSD)

Common Name
Isohydrosorbic acid
Systematic Name
2E-hexenoic acid
Synonyms
  • beta-propyl acrylic acid
  • C6:1n-4
LM ID
LMFA01030008
Status
Active
Exact Mass
Calculate m/z
114.06808
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
NIONDZDPPYHYKY-SNAWJCMRSA-N
InChi (Click to copy)
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
SMILES (Click to copy)
C(C)C/C=C/C(=O)O

References

Other Databases

HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID

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

Admin

Created at
-
Updated at
-