2-bromo-4-tert-butylcyclohexan-1-one

C10H17BrO — CID 11586691

IUPAC2-bromo-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(Br)C1
InChIInChI=1S/C10H17BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-8H,4-6H2,1-3H3
InChIKeyUJAXXUXPLJRDOH-UHFFFAOYSA-N
MW233.15 g/mol
LogP3.17
Rot. Bonds

About 2-bromo-4-tert-butylcyclohexan-1-one

2-bromo-4-tert-butylcyclohexan-1-one (PubChem CID 11586691) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is 2-bromo-4-tert-butylcyclohexan-1-one.

Molecular Properties

Compound Name2-bromo-4-tert-butylcyclohexan-1-one
PubChem CID11586691
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name2-bromo-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(Br)C1
InChIInChI=1S/C10H17BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-8H,4-6H2,1-3H3
InChIKeyUJAXXUXPLJRDOH-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-2,2-dimethylcyclohexan-1-one
CID 313129
2-Bromo-3,3,5,5-tetramethylcyclohexan-1-one
CID 74040486
2-Bromo-4,4-dimethylcyclohexan-1-one
CID 20271204
2-Bromo-1-(1-methylcyclohexyl)ethan-1-one
CID 21475011
5-Bromospiro[2.5]octan-6-one
CID 145867348
2-Bromo-1-(3,3-dimethylcyclohexyl)ethan-1-one
CID 167717810
2-Bromo-4-ethylcyclohexan-1-one
CID 13162944
(-)-(R)-3-(5-Bromopentyl)-4,4-dimethylcyclohexanone
CID 57336724
2-Bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one
CID 86710039
4-Bromo-6-(4,4-difluorocyclohexyl)-2,2-dimethylhexan-3-one
CID 89953988
1(2H)-Naphthalenone, (4aalpha,8aalpha)-
CID 288196
2,6-Dibromo-4-tert-butylcyclohexan-1-one
CID 13249566

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butylcyclohexan-1-one?
The IUPAC name of 2-bromo-4-tert-butylcyclohexan-1-one (CID 11586691) is 2-bromo-4-tert-butylcyclohexan-1-one.
What is the SMILES notation for 2-bromo-4-tert-butylcyclohexan-1-one?
The canonical SMILES for 2-bromo-4-tert-butylcyclohexan-1-one is CC(C)(C)C1CCC(=O)C(Br)C1.
What is the InChIKey of 2-bromo-4-tert-butylcyclohexan-1-one?
The InChIKey is UJAXXUXPLJRDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-bromo-4-tert-butylcyclohexan-1-one?
2-bromo-4-tert-butylcyclohexan-1-one has a molecular weight of 233.15 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butylcyclohexan-1-one is sourced from PubChem (CID 11586691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).