6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one

C15H21BrO2 — CID 113302989

IUPAC6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one
SMILESCC(=O)CCCCOc1ccc(Br)cc1C(C)C
InChIInChI=1S/C15H21BrO2/c1-11(2)14-10-13(16)7-8-15(14)18-9-5-4-6-12(3)17/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyVXPRNAVPNRNMHR-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.71
Rot. Bonds7

About 6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one

6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one (PubChem CID 113302989) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one.

Molecular Properties

Compound Name6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one
PubChem CID113302989
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one
SMILESCC(=O)CCCCOc1ccc(Br)cc1C(C)C
InChIInChI=1S/C15H21BrO2/c1-11(2)14-10-13(16)7-8-15(14)18-9-5-4-6-12(3)17/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyVXPRNAVPNRNMHR-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-bromo-2-propan-2-ylphenoxy)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

3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946
3-(4-bromo-2-propan-2-ylphenoxy)-N,N-dimethylpropanamide
CID 115402117
tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate
CID 116659255
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
CID 115402776
1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
CID 2996696
4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 115402849
2-(4-bromo-2-propan-2-ylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 115401934
4-bromo-1-(2-phenylethoxy)-2-propan-2-ylbenzene
CID 115401938
(1S)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 78944591
1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63533540
(1R)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63532943

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one?
The IUPAC name of 6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one (CID 113302989) is 6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one.
What is the SMILES notation for 6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one?
The canonical SMILES for 6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one is CC(=O)CCCCOc1ccc(Br)cc1C(C)C.
What is the InChIKey of 6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one?
The InChIKey is VXPRNAVPNRNMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-11(2)14-10-13(16)7-8-15(14)18-9-5-4-6-12(3)17/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of 6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one?
6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one has a molecular weight of 313.24 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one is sourced from PubChem (CID 113302989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).