(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid

C13H16O4 — CID 116866139

IUPAC(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid
SMILESCOc1cc(C)c(/C=C(\C)C(=O)O)cc1OC
InChIInChI=1S/C13H16O4/c1-8-6-11(16-3)12(17-4)7-10(8)5-9(2)13(14)15/h5-7H,1-4H3,(H,14,15)/b9-5+
InChIKeyJAIKQYFAMUFAOS-WEVVVXLNSA-N
MW236.27 g/mol
LogP2.50
Rot. Bonds4

About (E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid

(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid (PubChem CID 116866139) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid
PubChem CID116866139
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid
SMILESCOc1cc(C)c(/C=C(\C)C(=O)O)cc1OC
InChIInChI=1S/C13H16O4/c1-8-6-11(16-3)12(17-4)7-10(8)5-9(2)13(14)15/h5-7H,1-4H3,(H,14,15)/b9-5+
InChIKeyJAIKQYFAMUFAOS-WEVVVXLNSA-N
XLogP2.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid (CID 116866139) is (E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid is COc1cc(C)c(/C=C(\C)C(=O)O)cc1OC.
What is the InChIKey of (E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid?
The InChIKey is JAIKQYFAMUFAOS-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-6-11(16-3)12(17-4)7-10(8)5-9(2)13(14)15/h5-7H,1-4H3,(H,14,15)/b9-5+.
What are the key properties of (E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid?
(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 116866139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).