3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene

C12H21BrO2 — CID 11011282

IUPAC3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene
SMILESCOC(C)(CBr)OC1CCCC(C)=C1C
InChIInChI=1S/C12H21BrO2/c1-9-6-5-7-11(10(9)2)15-12(3,8-13)14-4/h11H,5-8H2,1-4H3
InChIKeyHKZCNUMGXLJAOB-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.65
Rot. Bonds4

About 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene

3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene (PubChem CID 11011282) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene.

Molecular Properties

Compound Name3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene
PubChem CID11011282
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene
SMILESCOC(C)(CBr)OC1CCCC(C)=C1C
InChIInChI=1S/C12H21BrO2/c1-9-6-5-7-11(10(9)2)15-12(3,8-13)14-4/h11H,5-8H2,1-4H3
InChIKeyHKZCNUMGXLJAOB-UHFFFAOYSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene?
The IUPAC name of 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene (CID 11011282) is 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene.
What is the SMILES notation for 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene?
The canonical SMILES for 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene is COC(C)(CBr)OC1CCCC(C)=C1C.
What is the InChIKey of 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene?
The InChIKey is HKZCNUMGXLJAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-9-6-5-7-11(10(9)2)15-12(3,8-13)14-4/h11H,5-8H2,1-4H3.
What are the key properties of 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene?
3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene has a molecular weight of 277.20 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,2-dimethylcyclohexene is sourced from PubChem (CID 11011282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).