4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid

C14H16O3 — CID 79980110

IUPAC4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(C2CC2)cc1
InChIInChI=1S/C14H16O3/c1-9(8-13(15)16)14(17)12-6-4-11(5-7-12)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)
InChIKeyWUZJXLIFBZFAQL-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.86
Rot. Bonds5

About 4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid

4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid (PubChem CID 79980110) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid
PubChem CID79980110
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(C2CC2)cc1
InChIInChI=1S/C14H16O3/c1-9(8-13(15)16)14(17)12-6-4-11(5-7-12)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)
InChIKeyWUZJXLIFBZFAQL-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

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Related Compounds

1-(4-cyclobutylphenyl)-2-methylbutan-1-one
CID 116505591
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
4-amino-3-(4-cyclopropylphenyl)pentanoic acid
CID 79978502
3-(4-cyclohexylphenyl)-4-methylpentanoic acid
CID 52983807
4-cyclobutyl-N-propan-2-ylbenzamide
CID 174282086
(2S)-2-(4-cyclopropylphenyl)butanedioic acid
CID 799527
3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
CID 116918330
2-[(4-cyclopentylbenzoyl)amino]propanoic acid
CID 110466073
4-(4-cyclohexylphenyl)-3-methylbutanoic acid
CID 116926748
4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid
CID 21249128

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid (CID 79980110) is 4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)c1ccc(C2CC2)cc1.
What is the InChIKey of 4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid?
The InChIKey is WUZJXLIFBZFAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(8-13(15)16)14(17)12-6-4-11(5-7-12)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid?
4-(4-cyclopropylphenyl)-3-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-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 79980110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).