3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene

C13H23BrO2 — CID 71350327

IUPAC3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene
SMILESCOC(C)(CBr)OC1C=C(C)CC(C)(C)C1
InChIInChI=1S/C13H23BrO2/c1-10-6-11(8-12(2,3)7-10)16-13(4,9-14)15-5/h6,11H,7-9H2,1-5H3
InChIKeyQWTNVIHMKITINX-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.90
Rot. Bonds4

About 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene

3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene (PubChem CID 71350327) has the molecular formula C13H23BrO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene
PubChem CID71350327
Molecular FormulaC13H23BrO2
Molecular Weight291.23 g/mol
Exact Mass290.09
IUPAC Name3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene
SMILESCOC(C)(CBr)OC1C=C(C)CC(C)(C)C1
InChIInChI=1S/C13H23BrO2/c1-10-6-11(8-12(2,3)7-10)16-13(4,9-14)15-5/h6,11H,7-9H2,1-5H3
InChIKeyQWTNVIHMKITINX-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.90
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-1,5,5-trimethylcyclohexene?
The IUPAC name of 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene (CID 71350327) is 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene?
The canonical SMILES for 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene is COC(C)(CBr)OC1C=C(C)CC(C)(C)C1.
What is the InChIKey of 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene?
The InChIKey is QWTNVIHMKITINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO2/c1-10-6-11(8-12(2,3)7-10)16-13(4,9-14)15-5/h6,11H,7-9H2,1-5H3.
What are the key properties of 3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene?
3-(1-bromo-2-methoxypropan-2-yl)oxy-1,5,5-trimethylcyclohexene has a molecular weight of 291.23 g/mol, XLogP of 3.90, 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-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 71350327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).