6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one

C15H21BrO — CID 146007142

IUPAC6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one
SMILESCC(C)c1ccccc1C(=O)CCCCCBr
InChIInChI=1S/C15H21BrO/c1-12(2)13-8-5-6-9-14(13)15(17)10-4-3-7-11-16/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3
InChIKeyVXBIEIYLKMKXKV-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.95
Rot. Bonds7

About 6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one

6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one (PubChem CID 146007142) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one.

Molecular Properties

Compound Name6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one
PubChem CID146007142
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one
SMILESCC(C)c1ccccc1C(=O)CCCCCBr
InChIInChI=1S/C15H21BrO/c1-12(2)13-8-5-6-9-14(13)15(17)10-4-3-7-11-16/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3
InChIKeyVXBIEIYLKMKXKV-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 146009917
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CID 63492659
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6-bromo-1-(1-butylindol-3-yl)hexan-1-one
CID 54167344
1-(2-aminophenyl)octan-1-one
CID 64829239
2-[2-(2-bromoacetyl)phenyl]propanoic acid
CID 87997293
1-(2-aminophenyl)pentadecan-1-one
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one?
The IUPAC name of 6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one (CID 146007142) is 6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one.
What is the SMILES notation for 6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one?
The canonical SMILES for 6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one is CC(C)c1ccccc1C(=O)CCCCCBr.
What is the InChIKey of 6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one?
The InChIKey is VXBIEIYLKMKXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-12(2)13-8-5-6-9-14(13)15(17)10-4-3-7-11-16/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3.
What are the key properties of 6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one?
6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one has a molecular weight of 297.24 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one is sourced from PubChem (CID 146007142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).