1-bromo-6-ethoxy-3,6-dimethylhept-2-ene

C11H21BrO — CID 54542765

IUPAC1-bromo-6-ethoxy-3,6-dimethylhept-2-ene
SMILESCCOC(C)(C)CCC(C)=CCBr
InChIInChI=1S/C11H21BrO/c1-5-13-11(3,4)8-6-10(2)7-9-12/h7H,5-6,8-9H2,1-4H3
InChIKeyZEKPDYYZUYWWKS-UHFFFAOYSA-N
MW249.19 g/mol
LogP3.92
Rot. Bonds6

About 1-bromo-6-ethoxy-3,6-dimethylhept-2-ene

1-bromo-6-ethoxy-3,6-dimethylhept-2-ene (PubChem CID 54542765) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is 1-bromo-6-ethoxy-3,6-dimethylhept-2-ene.

Molecular Properties

Compound Name1-bromo-6-ethoxy-3,6-dimethylhept-2-ene
PubChem CID54542765
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name1-bromo-6-ethoxy-3,6-dimethylhept-2-ene
SMILESCCOC(C)(C)CCC(C)=CCBr
InChIInChI=1S/C11H21BrO/c1-5-13-11(3,4)8-6-10(2)7-9-12/h7H,5-6,8-9H2,1-4H3
InChIKeyZEKPDYYZUYWWKS-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-ethoxy-3,6-dimethylhept-2-ene?
The IUPAC name of 1-bromo-6-ethoxy-3,6-dimethylhept-2-ene (CID 54542765) is 1-bromo-6-ethoxy-3,6-dimethylhept-2-ene.
What is the SMILES notation for 1-bromo-6-ethoxy-3,6-dimethylhept-2-ene?
The canonical SMILES for 1-bromo-6-ethoxy-3,6-dimethylhept-2-ene is CCOC(C)(C)CCC(C)=CCBr.
What is the InChIKey of 1-bromo-6-ethoxy-3,6-dimethylhept-2-ene?
The InChIKey is ZEKPDYYZUYWWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO/c1-5-13-11(3,4)8-6-10(2)7-9-12/h7H,5-6,8-9H2,1-4H3.
What are the key properties of 1-bromo-6-ethoxy-3,6-dimethylhept-2-ene?
1-bromo-6-ethoxy-3,6-dimethylhept-2-ene has a molecular weight of 249.19 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-ethoxy-3,6-dimethylhept-2-ene is sourced from PubChem (CID 54542765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).