(2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate

C8H12O4 — CID 10631023

IUPAC(2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate
SMILESCC(=O)OC1=COC(C)(C)OC1
InChIInChI=1S/C8H12O4/c1-6(9)12-7-4-10-8(2,3)11-5-7/h4H,5H2,1-3H3
InChIKeyKLVWPQDJQSASQD-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.17
Rot. Bonds1

About (2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate

(2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate (PubChem CID 10631023) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate.

Molecular Properties

Compound Name(2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate
PubChem CID10631023
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate
SMILESCC(=O)OC1=COC(C)(C)OC1
InChIInChI=1S/C8H12O4/c1-6(9)12-7-4-10-8(2,3)11-5-7/h4H,5H2,1-3H3
InChIKeyKLVWPQDJQSASQD-UHFFFAOYSA-N
XLogP1.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate?
The IUPAC name of (2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate (CID 10631023) is (2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate.
What is the SMILES notation for (2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate?
The canonical SMILES for (2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate is CC(=O)OC1=COC(C)(C)OC1.
What is the InChIKey of (2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate?
The InChIKey is KLVWPQDJQSASQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(9)12-7-4-10-8(2,3)11-5-7/h4H,5H2,1-3H3.
What are the key properties of (2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate?
(2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate has a molecular weight of 172.18 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate is sourced from PubChem (CID 10631023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).