1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene

C12H21BrO2 — CID 22749317

IUPAC1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene
SMILESCCOC(C)OC1C=C(Br)CC(C)(C)C1
InChIInChI=1S/C12H21BrO2/c1-5-14-9(2)15-11-6-10(13)7-12(3,4)8-11/h6,9,11H,5,7-8H2,1-4H3
InChIKeyPIQCUFBQPAMNOM-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.85
Rot. Bonds4

About 1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene

1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene (PubChem CID 22749317) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene.

Molecular Properties

Compound Name1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene
PubChem CID22749317
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene
SMILESCCOC(C)OC1C=C(Br)CC(C)(C)C1
InChIInChI=1S/C12H21BrO2/c1-5-14-9(2)15-11-6-10(13)7-12(3,4)8-11/h6,9,11H,5,7-8H2,1-4H3
InChIKeyPIQCUFBQPAMNOM-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pyran, tetrahydro-2-(3-bromo-5,5-dimethyl-2-cyclohexenyl)oxy-
CID 559258
(4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11001157
3-[(1-Bromo-2-methoxypropan-2-yl)oxy]-1,5,5-trimethylcyclohex-1-ene
CID 71350327
1-Bromo-3-(1-ethoxyethoxy)cyclohexene
CID 22749320
(4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 57207982
1-Bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene
CID 70610488
(2E,7E)-10-bromo-1-(1-ethoxypropoxy)-3,5,5,8,10-pentamethylundeca-2,7-diene
CID 144831538
3-(2-Bromo-1-propoxyethoxy)-4,4-dimethylcyclopentene
CID 166569625
3-(2-Bromo-1-propoxyethoxy)-1,5,5-trimethylcyclopentene
CID 166569648
3-(2-Bromo-1-butoxyethoxy)-4,4-dimethylcyclopentene
CID 166569654
3-[2-Bromo-1-(2-methylpropoxy)ethoxy]-1,5,5-trimethylcyclopentene
CID 166569659
3-(2-Bromo-1-butoxyethoxy)-1,5,5-trimethylcyclopentene
CID 166569669

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene?
The IUPAC name of 1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene (CID 22749317) is 1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene.
What is the SMILES notation for 1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene?
The canonical SMILES for 1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene is CCOC(C)OC1C=C(Br)CC(C)(C)C1.
What is the InChIKey of 1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene?
The InChIKey is PIQCUFBQPAMNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-5-14-9(2)15-11-6-10(13)7-12(3,4)8-11/h6,9,11H,5,7-8H2,1-4H3.
What are the key properties of 1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene?
1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene has a molecular weight of 277.20 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene is sourced from PubChem (CID 22749317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).