4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid

C14H16O3 — CID 79977145

IUPAC4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccccc1C1CC1)C(=O)O
InChIInChI=1S/C14H16O3/c1-9(14(16)17)8-13(15)12-5-3-2-4-11(12)10-6-7-10/h2-5,9-10H,6-8H2,1H3,(H,16,17)
InChIKeyALZMGQJEEKEXHA-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.86
Rot. Bonds5

About 4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid

4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid (PubChem CID 79977145) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid
PubChem CID79977145
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccccc1C1CC1)C(=O)O
InChIInChI=1S/C14H16O3/c1-9(14(16)17)8-13(15)12-5-3-2-4-11(12)10-6-7-10/h2-5,9-10H,6-8H2,1H3,(H,16,17)
InChIKeyALZMGQJEEKEXHA-UHFFFAOYSA-N
XLogP2.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-cyclopropylphenyl)-2-methyl-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

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid (CID 79977145) is 4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid is CC(CC(=O)c1ccccc1C1CC1)C(=O)O.
What is the InChIKey of 4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid?
The InChIKey is ALZMGQJEEKEXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(14(16)17)8-13(15)12-5-3-2-4-11(12)10-6-7-10/h2-5,9-10H,6-8H2,1H3,(H,16,17).
What are the key properties of 4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid?
4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 79977145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).