1-bromo-3-(1-ethoxyethoxy)cyclohexene

C10H17BrO2 — CID 22749320

IUPAC1-bromo-3-(1-ethoxyethoxy)cyclohexene
SMILESCCOC(C)OC1C=C(Br)CCC1
InChIInChI=1S/C10H17BrO2/c1-3-12-8(2)13-10-6-4-5-9(11)7-10/h7-8,10H,3-6H2,1-2H3
InChIKeyCGSFNXFDKWGPAJ-UHFFFAOYSA-N
MW249.15 g/mol
LogP3.22
Rot. Bonds4

About 1-bromo-3-(1-ethoxyethoxy)cyclohexene

1-bromo-3-(1-ethoxyethoxy)cyclohexene (PubChem CID 22749320) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is 1-bromo-3-(1-ethoxyethoxy)cyclohexene.

Molecular Properties

Compound Name1-bromo-3-(1-ethoxyethoxy)cyclohexene
PubChem CID22749320
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Name1-bromo-3-(1-ethoxyethoxy)cyclohexene
SMILESCCOC(C)OC1C=C(Br)CCC1
InChIInChI=1S/C10H17BrO2/c1-3-12-8(2)13-10-6-4-5-9(11)7-10/h7-8,10H,3-6H2,1-2H3
InChIKeyCGSFNXFDKWGPAJ-UHFFFAOYSA-N
XLogP3.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1-ethoxyethoxy)cyclohexene?
The IUPAC name of 1-bromo-3-(1-ethoxyethoxy)cyclohexene (CID 22749320) is 1-bromo-3-(1-ethoxyethoxy)cyclohexene.
What is the SMILES notation for 1-bromo-3-(1-ethoxyethoxy)cyclohexene?
The canonical SMILES for 1-bromo-3-(1-ethoxyethoxy)cyclohexene is CCOC(C)OC1C=C(Br)CCC1.
What is the InChIKey of 1-bromo-3-(1-ethoxyethoxy)cyclohexene?
The InChIKey is CGSFNXFDKWGPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-3-12-8(2)13-10-6-4-5-9(11)7-10/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 1-bromo-3-(1-ethoxyethoxy)cyclohexene?
1-bromo-3-(1-ethoxyethoxy)cyclohexene has a molecular weight of 249.15 g/mol, XLogP of 3.22, 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)cyclohexene is sourced from PubChem (CID 22749320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).