6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene

C9H15BrO2 — CID 54257515

IUPAC6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene
SMILESCOC(C=C(C)C=CCBr)OC
InChIInChI=1S/C9H15BrO2/c1-8(5-4-6-10)7-9(11-2)12-3/h4-5,7,9H,6H2,1-3H3
InChIKeyRBDCEVVQKUTSMA-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.50
Rot. Bonds5

About 6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene

6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene (PubChem CID 54257515) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene.

Molecular Properties

Compound Name6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene
PubChem CID54257515
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene
SMILESCOC(C=C(C)C=CCBr)OC
InChIInChI=1S/C9H15BrO2/c1-8(5-4-6-10)7-9(11-2)12-3/h4-5,7,9H,6H2,1-3H3
InChIKeyRBDCEVVQKUTSMA-UHFFFAOYSA-N
XLogP2.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene?
The IUPAC name of 6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene (CID 54257515) is 6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene.
What is the SMILES notation for 6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene?
The canonical SMILES for 6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene is COC(C=C(C)C=CCBr)OC.
What is the InChIKey of 6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene?
The InChIKey is RBDCEVVQKUTSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-8(5-4-6-10)7-9(11-2)12-3/h4-5,7,9H,6H2,1-3H3.
What are the key properties of 6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene?
6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene has a molecular weight of 235.12 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene is sourced from PubChem (CID 54257515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).