6-(4-butylphenoxy)hexan-2-one

C16H24O2 — CID 115492852

IUPAC6-(4-butylphenoxy)hexan-2-one
SMILESCCCCc1ccc(OCCCCC(C)=O)cc1
InChIInChI=1S/C16H24O2/c1-3-4-8-15-9-11-16(12-10-15)18-13-6-5-7-14(2)17/h9-12H,3-8,13H2,1-2H3
InChIKeyCHRQQBBKEIWFMG-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.17
Rot. Bonds9

About 6-(4-butylphenoxy)hexan-2-one

6-(4-butylphenoxy)hexan-2-one (PubChem CID 115492852) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 6-(4-butylphenoxy)hexan-2-one.

Molecular Properties

Compound Name6-(4-butylphenoxy)hexan-2-one
PubChem CID115492852
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name6-(4-butylphenoxy)hexan-2-one
SMILESCCCCc1ccc(OCCCCC(C)=O)cc1
InChIInChI=1S/C16H24O2/c1-3-4-8-15-9-11-16(12-10-15)18-13-6-5-7-14(2)17/h9-12H,3-8,13H2,1-2H3
InChIKeyCHRQQBBKEIWFMG-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-butylphenoxy)hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-pentoxyphenyl)butan-2-one
CID 19885189
16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one
CID 87414721
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
5-(4-butylphenyl)pentan-2-one;ethane
CID 143473141
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
9-(4-hexoxyphenyl)-N-hydroxy-N-methylnonanamide
CID 14555680
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
1-hexoxy-4-pentylbenzene
CID 54277450
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
6-(4-fluorophenoxy)hexan-2-one
CID 43793627

Frequently Asked Questions

What is the IUPAC name of 6-(4-butylphenoxy)hexan-2-one?
The IUPAC name of 6-(4-butylphenoxy)hexan-2-one (CID 115492852) is 6-(4-butylphenoxy)hexan-2-one.
What is the SMILES notation for 6-(4-butylphenoxy)hexan-2-one?
The canonical SMILES for 6-(4-butylphenoxy)hexan-2-one is CCCCc1ccc(OCCCCC(C)=O)cc1.
What is the InChIKey of 6-(4-butylphenoxy)hexan-2-one?
The InChIKey is CHRQQBBKEIWFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-4-8-15-9-11-16(12-10-15)18-13-6-5-7-14(2)17/h9-12H,3-8,13H2,1-2H3.
What are the key properties of 6-(4-butylphenoxy)hexan-2-one?
6-(4-butylphenoxy)hexan-2-one has a molecular weight of 248.37 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylphenoxy)hexan-2-one is sourced from PubChem (CID 115492852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).