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

C8H12O3 — CID 10942701

IUPAC6-ethyl-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C8H12O3/c1-4-6-5-7(9)11-8(2,3)10-6/h5H,4H2,1-3H3
InChIKeyBHYAGWPOZQFMQF-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.59
Rot. Bonds1

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

6-ethyl-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 10942701) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 6-ethyl-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-ethyl-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID10942701
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name6-ethyl-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C8H12O3/c1-4-6-5-7(9)11-8(2,3)10-6/h5H,4H2,1-3H3
InChIKeyBHYAGWPOZQFMQF-UHFFFAOYSA-N
XLogP1.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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 6-ethyl-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-ethyl-2,2-dimethyl-1,3-dioxin-4-one (CID 10942701) is 6-ethyl-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-ethyl-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-ethyl-2,2-dimethyl-1,3-dioxin-4-one is CCC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-ethyl-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is BHYAGWPOZQFMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-6-5-7(9)11-8(2,3)10-6/h5H,4H2,1-3H3.
What are the key properties of 6-ethyl-2,2-dimethyl-1,3-dioxin-4-one?
6-ethyl-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 156.18 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 10942701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).