2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone

C14H25BrO — CID 123264559

IUPAC2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone
SMILESCCC(C)C1CCC(C(=O)CBr)C1(C)CC
InChIInChI=1S/C14H25BrO/c1-5-10(3)11-7-8-12(13(16)9-15)14(11,4)6-2/h10-12H,5-9H2,1-4H3
InChIKeyUCYDCBMBQIWCKG-UHFFFAOYSA-N
MW289.26 g/mol
LogP4.44
Rot. Bonds5

About 2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone

2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone (PubChem CID 123264559) has the molecular formula C14H25BrO and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone
PubChem CID123264559
Molecular FormulaC14H25BrO
Molecular Weight289.26 g/mol
Exact Mass288.11
IUPAC Name2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone
SMILESCCC(C)C1CCC(C(=O)CBr)C1(C)CC
InChIInChI=1S/C14H25BrO/c1-5-10(3)11-7-8-12(13(16)9-15)14(11,4)6-2/h10-12H,5-9H2,1-4H3
InChIKeyUCYDCBMBQIWCKG-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 54.44
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-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone?
The IUPAC name of 2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone (CID 123264559) is 2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone is CCC(C)C1CCC(C(=O)CBr)C1(C)CC.
What is the InChIKey of 2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone?
The InChIKey is UCYDCBMBQIWCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO/c1-5-10(3)11-7-8-12(13(16)9-15)14(11,4)6-2/h10-12H,5-9H2,1-4H3.
What are the key properties of 2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone?
2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone has a molecular weight of 289.26 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-butan-2-yl-2-ethyl-2-methylcyclopentyl)ethanone is sourced from PubChem (CID 123264559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).