1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene

C12H21BrO2 — CID 70610488

IUPAC1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene
SMILESCCOCCOC1C=C(Br)CC(C)(C)C1
InChIInChI=1S/C12H21BrO2/c1-4-14-5-6-15-11-7-10(13)8-12(2,3)9-11/h7,11H,4-6,8-9H2,1-3H3
InChIKeyUHASEPXCAPMVBM-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.51
Rot. Bonds5

About 1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene

1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene (PubChem CID 70610488) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene.

Molecular Properties

Compound Name1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene
PubChem CID70610488
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene
SMILESCCOCCOC1C=C(Br)CC(C)(C)C1
InChIInChI=1S/C12H21BrO2/c1-4-14-5-6-15-11-7-10(13)8-12(2,3)9-11/h7,11H,4-6,8-9H2,1-3H3
InChIKeyUHASEPXCAPMVBM-UHFFFAOYSA-N
XLogP3.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene?
The IUPAC name of 1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene (CID 70610488) is 1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene.
What is the SMILES notation for 1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene?
The canonical SMILES for 1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene is CCOCCOC1C=C(Br)CC(C)(C)C1.
What is the InChIKey of 1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene?
The InChIKey is UHASEPXCAPMVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-4-14-5-6-15-11-7-10(13)8-12(2,3)9-11/h7,11H,4-6,8-9H2,1-3H3.
What are the key properties of 1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene?
1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene has a molecular weight of 277.20 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-ethoxyethoxy)-5,5-dimethylcyclohexene is sourced from PubChem (CID 70610488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).