2,2,5,6-tetramethyl-1,3-dioxin-4-one

C8H12O3 — CID 537695

IUPAC2,2,5,6-tetramethyl-1,3-dioxin-4-one
SMILESCC1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C8H12O3/c1-5-6(2)10-8(3,4)11-7(5)9/h1-4H3
InChIKeyNZEPEQVPVAXLSY-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.59
Rot. Bonds

About 2,2,5,6-tetramethyl-1,3-dioxin-4-one

2,2,5,6-tetramethyl-1,3-dioxin-4-one (PubChem CID 537695) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2,2,5,6-tetramethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2,5,6-tetramethyl-1,3-dioxin-4-one
PubChem CID537695
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2,2,5,6-tetramethyl-1,3-dioxin-4-one
SMILESCC1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C8H12O3/c1-5-6(2)10-8(3,4)11-7(5)9/h1-4H3
InChIKeyNZEPEQVPVAXLSY-UHFFFAOYSA-N
XLogP1.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,6-tetramethyl-1,3-dioxin-4-one?
The IUPAC name of 2,2,5,6-tetramethyl-1,3-dioxin-4-one (CID 537695) is 2,2,5,6-tetramethyl-1,3-dioxin-4-one.
What is the SMILES notation for 2,2,5,6-tetramethyl-1,3-dioxin-4-one?
The canonical SMILES for 2,2,5,6-tetramethyl-1,3-dioxin-4-one is CC1=C(C)C(=O)OC(C)(C)O1.
What is the InChIKey of 2,2,5,6-tetramethyl-1,3-dioxin-4-one?
The InChIKey is NZEPEQVPVAXLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-6(2)10-8(3,4)11-7(5)9/h1-4H3.
What are the key properties of 2,2,5,6-tetramethyl-1,3-dioxin-4-one?
2,2,5,6-tetramethyl-1,3-dioxin-4-one has a molecular weight of 156.18 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,6-tetramethyl-1,3-dioxin-4-one is sourced from PubChem (CID 537695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).