3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one

C13H23BrO — CID 134995930

IUPAC3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one
SMILESCC(=O)C(Br)CC1C(C)CCCC1(C)C
InChIInChI=1S/C13H23BrO/c1-9-6-5-7-13(3,4)11(9)8-12(14)10(2)15/h9,11-12H,5-8H2,1-4H3
InChIKeyRITXVUICUZRTAP-UHFFFAOYSA-N
MW275.23 g/mol
LogP4.19
Rot. Bonds3

About 3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one

3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one (PubChem CID 134995930) has the molecular formula C13H23BrO and a molecular weight of 275.23 g/mol. Its IUPAC name is 3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one.

Molecular Properties

Compound Name3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one
PubChem CID134995930
Molecular FormulaC13H23BrO
Molecular Weight275.23 g/mol
Exact Mass274.09
IUPAC Name3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one
SMILESCC(=O)C(Br)CC1C(C)CCCC1(C)C
InChIInChI=1S/C13H23BrO/c1-9-6-5-7-13(3,4)11(9)8-12(14)10(2)15/h9,11-12H,5-8H2,1-4H3
InChIKeyRITXVUICUZRTAP-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one?
The IUPAC name of 3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one (CID 134995930) is 3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one.
What is the SMILES notation for 3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one?
The canonical SMILES for 3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one is CC(=O)C(Br)CC1C(C)CCCC1(C)C.
What is the InChIKey of 3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one?
The InChIKey is RITXVUICUZRTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO/c1-9-6-5-7-13(3,4)11(9)8-12(14)10(2)15/h9,11-12H,5-8H2,1-4H3.
What are the key properties of 3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one?
3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one has a molecular weight of 275.23 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,2,6-trimethylcyclohexyl)butan-2-one is sourced from PubChem (CID 134995930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).