(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

C11H12O4 — CID 717531

IUPAC(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1OC
InChIInChI=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+
InChIKeyHJBWJAPEBGSQPR-GQCTYLIASA-N
MW208.21 g/mol
LogP1.80
Rot. Bonds4

About (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 717531) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
PubChem CID717531
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1OC
InChIInChI=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+
InChIKeyHJBWJAPEBGSQPR-GQCTYLIASA-N
XLogP1.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (CID 717531) is (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is HJBWJAPEBGSQPR-GQCTYLIASA-N. The full InChI is 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+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 717531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).