4-oxo-4-(4-propylphenyl)butanoic acid

C13H16O3 — CID 725542

IUPAC4-oxo-4-(4-propylphenyl)butanoic acid
SMILESCCCc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H16O3/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyARAPWKABKMIXFP-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.69
Rot. Bonds6

About 4-oxo-4-(4-propylphenyl)butanoic acid

4-oxo-4-(4-propylphenyl)butanoic acid (PubChem CID 725542) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-oxo-4-(4-propylphenyl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(4-propylphenyl)butanoic acid
PubChem CID725542
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-oxo-4-(4-propylphenyl)butanoic acid
SMILESCCCc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H16O3/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyARAPWKABKMIXFP-UHFFFAOYSA-N
XLogP2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-propylphenyl)butanoic acid?
The IUPAC name of 4-oxo-4-(4-propylphenyl)butanoic acid (CID 725542) is 4-oxo-4-(4-propylphenyl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(4-propylphenyl)butanoic acid?
The canonical SMILES for 4-oxo-4-(4-propylphenyl)butanoic acid is CCCc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-oxo-4-(4-propylphenyl)butanoic acid?
The InChIKey is ARAPWKABKMIXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 4-oxo-4-(4-propylphenyl)butanoic acid?
4-oxo-4-(4-propylphenyl)butanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-propylphenyl)butanoic acid is sourced from PubChem (CID 725542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).