3-butyl-2-pentylquinoline-6-carboxylic acid

C19H25NO2 — CID 139039359

IUPAC3-butyl-2-pentylquinoline-6-carboxylic acid
SMILESCCCCCc1nc2ccc(C(=O)O)cc2cc1CCCC
InChIInChI=1S/C19H25NO2/c1-3-5-7-9-17-14(8-6-4-2)12-16-13-15(19(21)22)10-11-18(16)20-17/h10-13H,3-9H2,1-2H3,(H,21,22)
InChIKeyPZFKIUGAKBKNNO-UHFFFAOYSA-N
MW299.41 g/mol
LogP5.01
Rot. Bonds8

About 3-butyl-2-pentylquinoline-6-carboxylic acid

3-butyl-2-pentylquinoline-6-carboxylic acid (PubChem CID 139039359) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-butyl-2-pentylquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-butyl-2-pentylquinoline-6-carboxylic acid
PubChem CID139039359
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-butyl-2-pentylquinoline-6-carboxylic acid
SMILESCCCCCc1nc2ccc(C(=O)O)cc2cc1CCCC
InChIInChI=1S/C19H25NO2/c1-3-5-7-9-17-14(8-6-4-2)12-16-13-15(19(21)22)10-11-18(16)20-17/h10-13H,3-9H2,1-2H3,(H,21,22)
InChIKeyPZFKIUGAKBKNNO-UHFFFAOYSA-N
XLogP5.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butyl-2-pentylquinoline-6-carboxylic 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 3-butyl-2-pentylquinoline-6-carboxylic acid?
The IUPAC name of 3-butyl-2-pentylquinoline-6-carboxylic acid (CID 139039359) is 3-butyl-2-pentylquinoline-6-carboxylic acid.
What is the SMILES notation for 3-butyl-2-pentylquinoline-6-carboxylic acid?
The canonical SMILES for 3-butyl-2-pentylquinoline-6-carboxylic acid is CCCCCc1nc2ccc(C(=O)O)cc2cc1CCCC.
What is the InChIKey of 3-butyl-2-pentylquinoline-6-carboxylic acid?
The InChIKey is PZFKIUGAKBKNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-3-5-7-9-17-14(8-6-4-2)12-16-13-15(19(21)22)10-11-18(16)20-17/h10-13H,3-9H2,1-2H3,(H,21,22).
What are the key properties of 3-butyl-2-pentylquinoline-6-carboxylic acid?
3-butyl-2-pentylquinoline-6-carboxylic acid has a molecular weight of 299.41 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-pentylquinoline-6-carboxylic acid is sourced from PubChem (CID 139039359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).