(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid

C13H14O4 — CID 82051437

IUPAC(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid
SMILESCCOc1ccc(C(=O)/C=C/C(=O)O)cc1C
InChIInChI=1S/C13H14O4/c1-3-17-12-6-4-10(8-9(12)2)11(14)5-7-13(15)16/h4-8H,3H2,1-2H3,(H,15,16)/b7-5+
InChIKeyGOQPTIMCFWGCGI-FNORWQNLSA-N
MW234.25 g/mol
LogP2.22
Rot. Bonds5

About (E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid

(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid (PubChem CID 82051437) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid
PubChem CID82051437
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid
SMILESCCOc1ccc(C(=O)/C=C/C(=O)O)cc1C
InChIInChI=1S/C13H14O4/c1-3-17-12-6-4-10(8-9(12)2)11(14)5-7-13(15)16/h4-8H,3H2,1-2H3,(H,15,16)/b7-5+
InChIKeyGOQPTIMCFWGCGI-FNORWQNLSA-N
XLogP2.22
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 ≤ 52.22
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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Related Compounds

(E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid
CID 82054206
2-(4-ethoxy-3-methylphenyl)-2-oxoacetamide
CID 116924441
1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone
CID 116829864
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865
2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918521
(E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid
CID 82053981
(4-ethoxy-3-methylphenyl)-[1-(hydroxymethyl)cyclobutyl]methanone
CID 116921953
1-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 114982504
(4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone
CID 116826439
4-(2-ethoxyphenoxy)-3-methylbenzoic acid
CID 62121144
(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
CID 82053552

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid (CID 82051437) is (E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid is CCOc1ccc(C(=O)/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is GOQPTIMCFWGCGI-FNORWQNLSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-17-12-6-4-10(8-9(12)2)11(14)5-7-13(15)16/h4-8H,3H2,1-2H3,(H,15,16)/b7-5+.
What are the key properties of (E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid?
(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 82051437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).