(1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene

C12H21BrO2 — CID 22749316

IUPAC(1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene
SMILESCCOC(C)OC1/C=C(/Br)CCCCC1
InChIInChI=1S/C12H21BrO2/c1-3-14-10(2)15-12-8-6-4-5-7-11(13)9-12/h9-10,12H,3-8H2,1-2H3/b11-9+
InChIKeyJBRXXEWJHBYOGF-PKNBQFBNSA-N
MW277.20 g/mol
LogP4.00
Rot. Bonds4

About (1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene

(1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene (PubChem CID 22749316) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is (1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene.

Molecular Properties

Compound Name(1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene
PubChem CID22749316
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name(1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene
SMILESCCOC(C)OC1/C=C(/Br)CCCCC1
InChIInChI=1S/C12H21BrO2/c1-3-14-10(2)15-12-8-6-4-5-7-11(13)9-12/h9-10,12H,3-8H2,1-2H3/b11-9+
InChIKeyJBRXXEWJHBYOGF-PKNBQFBNSA-N
XLogP4.00
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 ≤ 54.00
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 (1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene?
The IUPAC name of (1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene (CID 22749316) is (1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene.
What is the SMILES notation for (1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene?
The canonical SMILES for (1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene is CCOC(C)OC1/C=C(/Br)CCCCC1.
What is the InChIKey of (1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene?
The InChIKey is JBRXXEWJHBYOGF-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-3-14-10(2)15-12-8-6-4-5-7-11(13)9-12/h9-10,12H,3-8H2,1-2H3/b11-9+.
What are the key properties of (1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene?
(1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene has a molecular weight of 277.20 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-bromo-3-(1-ethoxyethoxy)cyclooctene is sourced from PubChem (CID 22749316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).