3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid

C13H16O4 — CID 165355763

IUPAC3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)c(C)cc1OC
InChIInChI=1S/C13H16O4/c1-4-17-12-8-10(5-6-13(14)15)9(2)7-11(12)16-3/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyXYKFQGUYPNBOAW-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.50
Rot. Bonds5

About 3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid

3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid (PubChem CID 165355763) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
PubChem CID165355763
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)c(C)cc1OC
InChIInChI=1S/C13H16O4/c1-4-17-12-8-10(5-6-13(14)15)9(2)7-11(12)16-3/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyXYKFQGUYPNBOAW-UHFFFAOYSA-N
XLogP2.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid (CID 165355763) is 3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid is CCOc1cc(C=CC(=O)O)c(C)cc1OC.
What is the InChIKey of 3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid?
The InChIKey is XYKFQGUYPNBOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-17-12-8-10(5-6-13(14)15)9(2)7-11(12)16-3/h5-8H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid?
3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 165355763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).