6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid

C16H15BrO3 — CID 79596996

IUPAC6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C16H15BrO3/c17-14-10-9-13(11-5-1-2-6-12(11)14)15(18)7-3-4-8-16(19)20/h1-2,5-6,9-10H,3-4,7-8H2,(H,19,20)
InChIKeyKMSNUBWROUGTNU-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.43
Rot. Bonds6

About 6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid

6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid (PubChem CID 79596996) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid
PubChem CID79596996
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C16H15BrO3/c17-14-10-9-13(11-5-1-2-6-12(11)14)15(18)7-3-4-8-16(19)20/h1-2,5-6,9-10H,3-4,7-8H2,(H,19,20)
InChIKeyKMSNUBWROUGTNU-UHFFFAOYSA-N
XLogP4.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-bromonaphthalen-1-yl)-6-oxohexanoic 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 6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid?
The IUPAC name of 6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid (CID 79596996) is 6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid is O=C(O)CCCCC(=O)c1ccc(Br)c2ccccc12.
What is the InChIKey of 6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid?
The InChIKey is KMSNUBWROUGTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c17-14-10-9-13(11-5-1-2-6-12(11)14)15(18)7-3-4-8-16(19)20/h1-2,5-6,9-10H,3-4,7-8H2,(H,19,20).
What are the key properties of 6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid?
6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid has a molecular weight of 335.20 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid is sourced from PubChem (CID 79596996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).