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3-Methyl-2-butenyl caffeate

CAT: 0013-GTR19239410-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239410-01Size:50 mg
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Description
3-Methyl-2-butenyl caffeate is a phenylpropanoid ester with reported antioxidant and anti-inflammatory properties. It is used in biochemical research for in vitro studies exploring its potential effects on cellular oxidative stress and inflammatory pathways.
CAS Number
118971-61-2
Smiles
C (=C/C (OCC=C (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

Prenyl Caffeate

Prenyl caffeate is a hydroxycinnamic acid.

CAS Number118971-61-2
PubChem CID5281790
IUPAC Name3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC14H16O4
Molecular Weight248.27
XLogP3
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count18
Formal Charge0
Complexity329
SMILES
CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C
InChI
InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
InChIKey
TTYOHMFLCXENHR-GQCTYLIASA-N
Chemical Structure
2D Structure
2D structure of Prenyl Caffeate
CAS: 118971-61-2
CID: 5281790
Formula: C14H16O4
MW: 248.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight248.27
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass248.10485899
Monoisotopic Mass248.10485899
Topological Polar Surface Area66.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity329
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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