3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid

C13H14O4 — CID 139651231

IUPAC3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid
SMILESCCOC(=Cc1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C13H14O4/c1-3-17-12(13(15)16)8-10-4-6-11(7-5-10)9(2)14/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyKMZSDQGHOCHDPE-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.35
Rot. Bonds5

About 3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid

3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid (PubChem CID 139651231) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid
PubChem CID139651231
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid
SMILESCCOC(=Cc1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C13H14O4/c1-3-17-12(13(15)16)8-10-4-6-11(7-5-10)9(2)14/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyKMZSDQGHOCHDPE-UHFFFAOYSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid?
The IUPAC name of 3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid (CID 139651231) is 3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid.
What is the SMILES notation for 3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid?
The canonical SMILES for 3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid is CCOC(=Cc1ccc(C(C)=O)cc1)C(=O)O.
What is the InChIKey of 3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid?
The InChIKey is KMZSDQGHOCHDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-17-12(13(15)16)8-10-4-6-11(7-5-10)9(2)14/h4-8H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid?
3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid is sourced from PubChem (CID 139651231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).