2-bromo-1-(4-ethylcyclohexyl)ethanone

C10H17BrO — CID 130606092

IUPAC2-bromo-1-(4-ethylcyclohexyl)ethanone
SMILESCCC1CCC(C(=O)CBr)CC1
InChIInChI=1S/C10H17BrO/c1-2-8-3-5-9(6-4-8)10(12)7-11/h8-9H,2-7H2,1H3
InChIKeyHKCYKMUAMSJGGF-UHFFFAOYSA-N
MW233.15 g/mol
LogP3.17
Rot. Bonds3

About 2-bromo-1-(4-ethylcyclohexyl)ethanone

2-bromo-1-(4-ethylcyclohexyl)ethanone (PubChem CID 130606092) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is 2-bromo-1-(4-ethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-ethylcyclohexyl)ethanone
PubChem CID130606092
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name2-bromo-1-(4-ethylcyclohexyl)ethanone
SMILESCCC1CCC(C(=O)CBr)CC1
InChIInChI=1S/C10H17BrO/c1-2-8-3-5-9(6-4-8)10(12)7-11/h8-9H,2-7H2,1H3
InChIKeyHKCYKMUAMSJGGF-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-ethylcyclohexyl)ethanone?
The IUPAC name of 2-bromo-1-(4-ethylcyclohexyl)ethanone (CID 130606092) is 2-bromo-1-(4-ethylcyclohexyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-ethylcyclohexyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-ethylcyclohexyl)ethanone is CCC1CCC(C(=O)CBr)CC1.
What is the InChIKey of 2-bromo-1-(4-ethylcyclohexyl)ethanone?
The InChIKey is HKCYKMUAMSJGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO/c1-2-8-3-5-9(6-4-8)10(12)7-11/h8-9H,2-7H2,1H3.
What are the key properties of 2-bromo-1-(4-ethylcyclohexyl)ethanone?
2-bromo-1-(4-ethylcyclohexyl)ethanone has a molecular weight of 233.15 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-ethylcyclohexyl)ethanone is sourced from PubChem (CID 130606092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).