4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid

C14H18O3 — CID 24727213

IUPAC4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCCc1ccc(C(=O)CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-4-10-5-7-11(8-6-10)12(15)9-14(2,3)13(16)17/h5-8H,4,9H2,1-3H3,(H,16,17)
InChIKeyJZPAMADRFYJDLN-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.93
Rot. Bonds5

About 4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid

4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 24727213) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID24727213
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCCc1ccc(C(=O)CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-4-10-5-7-11(8-6-10)12(15)9-14(2,3)13(16)17/h5-8H,4,9H2,1-3H3,(H,16,17)
InChIKeyJZPAMADRFYJDLN-UHFFFAOYSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-ethylphenyl)-2,2-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

4-(4-hydroxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 19884804
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696
4-(4-acetamidophenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298256
4-ethylbenzoic acid;formaldehyde
CID 155718391
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772
4-(4-ethylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297591
2-(4-ethylphenyl)-1,2,4-triphenylbutane-1,4-dione
CID 167435265
4-[2-(4-ethylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 115221175
4-ethylbenzoyl iodide
CID 89147367
4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
CID 23549316

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid (CID 24727213) is 4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid is CCc1ccc(C(=O)CC(C)(C)C(=O)O)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is JZPAMADRFYJDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-10-5-7-11(8-6-10)12(15)9-14(2,3)13(16)17/h5-8H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid?
4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 24727213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).