6-ethyl-4H-1,3-dioxin-2-one

C6H8O3 — CID 69479120

IUPAC6-ethyl-4H-1,3-dioxin-2-one
SMILESCCC1=CCOC(=O)O1
InChIInChI=1S/C6H8O3/c1-2-5-3-4-8-6(7)9-5/h3H,2,4H2,1H3
InChIKeyGFGNVDIQLYSJNH-UHFFFAOYSA-N
MW128.13 g/mol
LogP1.45
Rot. Bonds1

About 6-ethyl-4H-1,3-dioxin-2-one

6-ethyl-4H-1,3-dioxin-2-one (PubChem CID 69479120) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 6-ethyl-4H-1,3-dioxin-2-one.

Molecular Properties

Compound Name6-ethyl-4H-1,3-dioxin-2-one
PubChem CID69479120
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name6-ethyl-4H-1,3-dioxin-2-one
SMILESCCC1=CCOC(=O)O1
InChIInChI=1S/C6H8O3/c1-2-5-3-4-8-6(7)9-5/h3H,2,4H2,1H3
InChIKeyGFGNVDIQLYSJNH-UHFFFAOYSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4H-1,3-dioxin-2-one?
The IUPAC name of 6-ethyl-4H-1,3-dioxin-2-one (CID 69479120) is 6-ethyl-4H-1,3-dioxin-2-one.
What is the SMILES notation for 6-ethyl-4H-1,3-dioxin-2-one?
The canonical SMILES for 6-ethyl-4H-1,3-dioxin-2-one is CCC1=CCOC(=O)O1.
What is the InChIKey of 6-ethyl-4H-1,3-dioxin-2-one?
The InChIKey is GFGNVDIQLYSJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-5-3-4-8-6(7)9-5/h3H,2,4H2,1H3.
What are the key properties of 6-ethyl-4H-1,3-dioxin-2-one?
6-ethyl-4H-1,3-dioxin-2-one has a molecular weight of 128.13 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4H-1,3-dioxin-2-one is sourced from PubChem (CID 69479120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).