1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene

C11H19BrO2 — CID 54085110

IUPAC1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene
SMILESCCOC(CC(C)=CC=CBr)OCC
InChIInChI=1S/C11H19BrO2/c1-4-13-11(14-5-2)9-10(3)7-6-8-12/h6-8,11H,4-5,9H2,1-3H3
InChIKeyMPXCQFKGCCWFJY-UHFFFAOYSA-N
MW263.17 g/mol
LogP3.63
Rot. Bonds7

About 1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene

1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene (PubChem CID 54085110) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is 1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene
PubChem CID54085110
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene
SMILESCCOC(CC(C)=CC=CBr)OCC
InChIInChI=1S/C11H19BrO2/c1-4-13-11(14-5-2)9-10(3)7-6-8-12/h6-8,11H,4-5,9H2,1-3H3
InChIKeyMPXCQFKGCCWFJY-UHFFFAOYSA-N
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene?
The IUPAC name of 1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene (CID 54085110) is 1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene.
What is the SMILES notation for 1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene?
The canonical SMILES for 1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene is CCOC(CC(C)=CC=CBr)OCC.
What is the InChIKey of 1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene?
The InChIKey is MPXCQFKGCCWFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-4-13-11(14-5-2)9-10(3)7-6-8-12/h6-8,11H,4-5,9H2,1-3H3.
What are the key properties of 1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene?
1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene has a molecular weight of 263.17 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene is sourced from PubChem (CID 54085110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).