4-(4-hexylanilino)-4-oxobutanoic acid

C16H23NO3 — CID 23635854

IUPAC4-(4-hexylanilino)-4-oxobutanoic acid
SMILESCCCCCCc1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-2-3-4-5-6-13-7-9-14(10-8-13)17-15(18)11-12-16(19)20/h7-10H,2-6,11-12H2,1H3,(H,17,18)(H,19,20)
InChIKeySRDCUULDAZDTJU-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.61
Rot. Bonds9

About 4-(4-hexylanilino)-4-oxobutanoic acid

4-(4-hexylanilino)-4-oxobutanoic acid (PubChem CID 23635854) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-(4-hexylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-hexylanilino)-4-oxobutanoic acid
PubChem CID23635854
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-(4-hexylanilino)-4-oxobutanoic acid
SMILESCCCCCCc1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-2-3-4-5-6-13-7-9-14(10-8-13)17-15(18)11-12-16(19)20/h7-10H,2-6,11-12H2,1H3,(H,17,18)(H,19,20)
InChIKeySRDCUULDAZDTJU-UHFFFAOYSA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hexylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-hexylanilino)-4-oxobutanoic acid (CID 23635854) is 4-(4-hexylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-hexylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-hexylanilino)-4-oxobutanoic acid is CCCCCCc1ccc(NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-(4-hexylanilino)-4-oxobutanoic acid?
The InChIKey is SRDCUULDAZDTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-3-4-5-6-13-7-9-14(10-8-13)17-15(18)11-12-16(19)20/h7-10H,2-6,11-12H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-(4-hexylanilino)-4-oxobutanoic acid?
4-(4-hexylanilino)-4-oxobutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 23635854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).