4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid

C14H18O4 — CID 79414442

IUPAC4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCCOc1ccc(C(=O)C(C)C(C)C(=O)O)cc1
InChIInChI=1S/C14H18O4/c1-4-18-12-7-5-11(6-8-12)13(15)9(2)10(3)14(16)17/h5-10H,4H2,1-3H3,(H,16,17)
InChIKeyNWQRDQHRTFOZKT-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.62
Rot. Bonds6

About 4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid

4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 79414442) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID79414442
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCCOc1ccc(C(=O)C(C)C(C)C(=O)O)cc1
InChIInChI=1S/C14H18O4/c1-4-18-12-7-5-11(6-8-12)13(15)9(2)10(3)14(16)17/h5-10H,4H2,1-3H3,(H,16,17)
InChIKeyNWQRDQHRTFOZKT-UHFFFAOYSA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one
CID 112512233
4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497496
1-(4-ethoxyphenyl)-3-methylpentan-1-one
CID 13257676
2-(4-ethoxybenzoyl)-3-methylbutanenitrile
CID 61311634
1-(4-ethoxyphenyl)-2-(2-methylpropylamino)propan-1-one
CID 82100788
2-(4-ethoxyphenyl)-2-oxoacetic acid
CID 5054841
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
2-(4-propan-2-yloxybenzoyl)butanoic acid
CID 116922848
5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 24727207
(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 720517
2-(cyclopropylamino)-1-(4-ethoxyphenyl)propan-1-one
CID 82100823
4-ethoxy-N-(3-methylbutan-2-ylideneamino)benzamide
CID 4315276

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid (CID 79414442) is 4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid is CCOc1ccc(C(=O)C(C)C(C)C(=O)O)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is NWQRDQHRTFOZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-18-12-7-5-11(6-8-12)13(15)9(2)10(3)14(16)17/h5-10H,4H2,1-3H3,(H,16,17).
What are the key properties of 4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid?
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 79414442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).