3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine

C13H16O3 — CID 10331050

IUPAC3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine
SMILESCOC1(c2ccccc2)C=CC(C)(C)OO1
InChIInChI=1S/C13H16O3/c1-12(2)9-10-13(14-3,16-15-12)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyCDXCGMYQXGIRNU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.78
Rot. Bonds2

About 3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine

3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine (PubChem CID 10331050) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine.

Molecular Properties

Compound Name3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine
PubChem CID10331050
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine
SMILESCOC1(c2ccccc2)C=CC(C)(C)OO1
InChIInChI=1S/C13H16O3/c1-12(2)9-10-13(14-3,16-15-12)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyCDXCGMYQXGIRNU-UHFFFAOYSA-N
XLogP2.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine?
The IUPAC name of 3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine (CID 10331050) is 3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine.
What is the SMILES notation for 3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine?
The canonical SMILES for 3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine is COC1(c2ccccc2)C=CC(C)(C)OO1.
What is the InChIKey of 3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine?
The InChIKey is CDXCGMYQXGIRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-12(2)9-10-13(14-3,16-15-12)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine?
3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine has a molecular weight of 220.27 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6,6-dimethyl-3-phenyl-1,2-dioxine is sourced from PubChem (CID 10331050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).