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3-Methyl-3-butenyl caffeate

CAT: 0013-GTR19239409-01Size: 50 mgDry Ice: NoHazardous: No
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Description
3-Methyl-3-butenyl caffeate is a natural phenylpropanoid ester. It is utilized in research for its potential biological activities, with studies investigating its antioxidant and anti-inflammatory properties in various in vitro assay systems.
CAS Number
119644-16-5
Smiles
C (=C/C (OCCC (C) =C) =O) \C1=CC (O) =C (O) C=C1
Molecular Formula
C14H16O4
Molecular Weight
248.27
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Methyl-3-butenyl caffeate

3-Methyl-3-butenyl caffeate has been reported in Apis with data available.

CAS Number119644-16-5
PubChem CID14237599
IUPAC Name3-methylbut-3-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC14H16O4
Molecular Weight248.27
XLogP4
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count18
Formal Charge0
Complexity322
SMILES
CC(=C)CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-6,9,15-16H,1,7-8H2,2H3/b6-4+
InChIKey
APFXJJMDUXKKAG-GQCTYLIASA-N
Chemical Structure
2D Structure
2D structure of 3-Methyl-3-butenyl caffeate
CAS: 119644-16-5
CID: 14237599
Formula: C14H16O4
MW: 248.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight248.27
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass248.10485899
Monoisotopic Mass248.10485899
Topological Polar Surface Area66.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity322
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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