Structure Database (LMSD)

O O
Common Name
Isobutyl angelate
Systematic Name
2-methylpropyl (2Z)-2-methylbut-2-enoate
Synonyms
  • SFE 3:0(2Me)/4:1(2Z)(2Me)
  • SFE(3:0(2Me)/4:1(2Z)(2Me))
LM ID
LMFA07010916
Formula
Exact Mass
Calculate m/z
156.11503
Sum Composition
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
XDEGQMQKHFPBEW-YVMONPNESA-N
InChi (Click to copy)
InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5-
SMILES (Click to copy)
O=C(/C(/C)=C\C)OCC(C)C

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 176.56
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.44
Molar Refractivity 45.72

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Created at
-
Updated at
11th Jul 2023