6-acetyl-2,2-dimethyl-1,3-dioxin-4-one

C8H10O4 — CID 14638415

IUPAC6-acetyl-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC(=O)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C8H10O4/c1-5(9)6-4-7(10)12-8(2,3)11-6/h4H,1-3H3
InChIKeyAEDNJAZCQCXWHR-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.77
Rot. Bonds1

About 6-acetyl-2,2-dimethyl-1,3-dioxin-4-one

6-acetyl-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 14638415) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 6-acetyl-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-acetyl-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID14638415
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name6-acetyl-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC(=O)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C8H10O4/c1-5(9)6-4-7(10)12-8(2,3)11-6/h4H,1-3H3
InChIKeyAEDNJAZCQCXWHR-UHFFFAOYSA-N
XLogP0.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-acetyl-2,2-dimethyl-1,3-dioxin-4-one (CID 14638415) is 6-acetyl-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-acetyl-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-acetyl-2,2-dimethyl-1,3-dioxin-4-one is CC(=O)C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-acetyl-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is AEDNJAZCQCXWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(9)6-4-7(10)12-8(2,3)11-6/h4H,1-3H3.
What are the key properties of 6-acetyl-2,2-dimethyl-1,3-dioxin-4-one?
6-acetyl-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 170.16 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 14638415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).