5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene

C10H15BrO3 — CID 139721956

IUPAC5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene
SMILESCOCC1=CC=CC(Br)C1(OC)OC
InChIInChI=1S/C10H15BrO3/c1-12-7-8-5-4-6-9(11)10(8,13-2)14-3/h4-6,9H,7H2,1-3H3
InChIKeyBFPPHENYIQZEOV-UHFFFAOYSA-N
MW263.13 g/mol
LogP1.88
Rot. Bonds4

About 5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene

5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene (PubChem CID 139721956) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is 5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene
PubChem CID139721956
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Name5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene
SMILESCOCC1=CC=CC(Br)C1(OC)OC
InChIInChI=1S/C10H15BrO3/c1-12-7-8-5-4-6-9(11)10(8,13-2)14-3/h4-6,9H,7H2,1-3H3
InChIKeyBFPPHENYIQZEOV-UHFFFAOYSA-N
XLogP1.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene (CID 139721956) is 5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene is COCC1=CC=CC(Br)C1(OC)OC.
What is the InChIKey of 5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene?
The InChIKey is BFPPHENYIQZEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-12-7-8-5-4-6-9(11)10(8,13-2)14-3/h4-6,9H,7H2,1-3H3.
What are the key properties of 5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene?
5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene has a molecular weight of 263.13 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139721956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).