4,5,6-trimethyl-4H-1,3-dioxine

C7H12O2 — CID 90714144

IUPAC4,5,6-trimethyl-4H-1,3-dioxine
SMILESCC1=C(C)C(C)OCO1
InChIInChI=1S/C7H12O2/c1-5-6(2)8-4-9-7(5)3/h6H,4H2,1-3H3
InChIKeyCYJVOVUQUYYNEU-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.67
Rot. Bonds

About 4,5,6-trimethyl-4H-1,3-dioxine

4,5,6-trimethyl-4H-1,3-dioxine (PubChem CID 90714144) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 4,5,6-trimethyl-4H-1,3-dioxine.

Molecular Properties

Compound Name4,5,6-trimethyl-4H-1,3-dioxine
PubChem CID90714144
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name4,5,6-trimethyl-4H-1,3-dioxine
SMILESCC1=C(C)C(C)OCO1
InChIInChI=1S/C7H12O2/c1-5-6(2)8-4-9-7(5)3/h6H,4H2,1-3H3
InChIKeyCYJVOVUQUYYNEU-UHFFFAOYSA-N
XLogP1.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-4H-1,3-dioxine?
The IUPAC name of 4,5,6-trimethyl-4H-1,3-dioxine (CID 90714144) is 4,5,6-trimethyl-4H-1,3-dioxine.
What is the SMILES notation for 4,5,6-trimethyl-4H-1,3-dioxine?
The canonical SMILES for 4,5,6-trimethyl-4H-1,3-dioxine is CC1=C(C)C(C)OCO1.
What is the InChIKey of 4,5,6-trimethyl-4H-1,3-dioxine?
The InChIKey is CYJVOVUQUYYNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-5-6(2)8-4-9-7(5)3/h6H,4H2,1-3H3.
What are the key properties of 4,5,6-trimethyl-4H-1,3-dioxine?
4,5,6-trimethyl-4H-1,3-dioxine has a molecular weight of 128.17 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-4H-1,3-dioxine is sourced from PubChem (CID 90714144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).