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2-Methoxycinnamic acid

CAT: 0926-FM71289-02Size: 0.25 kgDry Ice: NoHazardous: No
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CAS Number
6099-03-2
MDL Number
MFCD00064238
Smiles
COc1ccccc1\C=C\C (=O) O
Molecular Formula
C10H10O3
Molecular Weight
178.18 g/mol
Controlled
No

Chemical Information

2-Methoxycinnamic acid

(E)-2-methoxycinnamic acid is a member of the class of cinnamic acids that is trans-cinnamic acid carrying a methoxy substituent at position 2 on the benzene ring. It has a role as a Brassica napus metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of cinnamic acids and a monomethoxybenzene. It is functionally related to a trans-cinnamic acid.

CAS Number6099-03-2
PubChem CID734154
IUPAC Name(E)-3-(2-methoxyphenyl)prop-2-enoic acid
Molecular FormulaC10H10O3
Molecular Weight178.18
XLogP1.8
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity198
SMILES
COC1=CC=CC=C1/C=C/C(=O)O
InChI
InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
InChIKey
FEGVSPGUHMGGBO-VOTSOKGWSA-N
Chemical Structure
2D Structure
2D structure of 2-Methoxycinnamic acid
CAS: 6099-03-2
CID: 734154
Formula: C10H10O3
MW: 178.18
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight178.18
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass178.062994177
Monoisotopic Mass178.062994177
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity198
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