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Trans-3,4-Dimethoxycinnamic acid

CAT: 0127-OR6575-01Size: 5 gDry Ice: NoHazardous: No
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CAS Number
14737-89-4
Synonyms
(E) -3- (3,4-Dimethoxyphenyl) acrylic acid, (2E) -3- (3,4-Dimethoxyphenyl) prop-2-enoic acid
MDL Number
MFCD00004387
Purity
95%
Smiles
COc1ccc(\C=C\C(=O)O)cc1OC

Chemical Information

3,4-Dimethoxycinnamic acid

3,4-dimethoxycinnamic acid is a methoxycinnamic acid that is trans-cinnamic acid substituted by methoxy groups at positions 3' and 4' respectively. It is functionally related to a trans-cinnamic acid. It is a conjugate acid of a 3,4-dimethoxy-(E)-cinnamate.

CAS Number14737-89-4
PubChem CID717531
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
Molecular FormulaC11H12O4
Molecular Weight208.21
XLogP1.8
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity237
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)O)OC
InChI
InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
InChIKey
HJBWJAPEBGSQPR-GQCTYLIASA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dimethoxycinnamic acid
CAS: 14737-89-4
CID: 717531
Formula: C11H12O4
MW: 208.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.21
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass208.07355886
Monoisotopic Mass208.07355886
Topological Polar Surface Area55.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity237
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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Alternative Products

CatalogName
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sc-2263073,5-Dimethoxycinnamic acid, predominantly trans
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