2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one

C12H21BrO2 — CID 10660131

IUPAC2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one
SMILESCOC(C)(CBr)CCC1CCCCC1=O
InChIInChI=1S/C12H21BrO2/c1-12(9-13,15-2)8-7-10-5-3-4-6-11(10)14/h10H,3-9H2,1-2H3
InChIKeyWNTXGHNDBJXEGW-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.33
Rot. Bonds5

About 2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one

2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one (PubChem CID 10660131) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one
PubChem CID10660131
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one
SMILESCOC(C)(CBr)CCC1CCCCC1=O
InChIInChI=1S/C12H21BrO2/c1-12(9-13,15-2)8-7-10-5-3-4-6-11(10)14/h10H,3-9H2,1-2H3
InChIKeyWNTXGHNDBJXEGW-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one?
The IUPAC name of 2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one (CID 10660131) is 2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one.
What is the SMILES notation for 2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one?
The canonical SMILES for 2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one is COC(C)(CBr)CCC1CCCCC1=O.
What is the InChIKey of 2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one?
The InChIKey is WNTXGHNDBJXEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-12(9-13,15-2)8-7-10-5-3-4-6-11(10)14/h10H,3-9H2,1-2H3.
What are the key properties of 2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one?
2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one has a molecular weight of 277.20 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one is sourced from PubChem (CID 10660131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).