4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one

C8H12O3 — CID 175126944

IUPAC4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one
SMILESC=CC1OC(C)(C)OCC1=O
InChIInChI=1S/C8H12O3/c1-4-7-6(9)5-10-8(2,3)11-7/h4,7H,1,5H2,2-3H3
InChIKeyFKXQUFFZEKZUFW-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds1

About 4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one

4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 175126944) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID175126944
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one
SMILESC=CC1OC(C)(C)OCC1=O
InChIInChI=1S/C8H12O3/c1-4-7-6(9)5-10-8(2,3)11-7/h4,7H,1,5H2,2-3H3
InChIKeyFKXQUFFZEKZUFW-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of 4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one (CID 175126944) is 4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for 4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for 4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one is C=CC1OC(C)(C)OCC1=O.
What is the InChIKey of 4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is FKXQUFFZEKZUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-7-6(9)5-10-8(2,3)11-7/h4,7H,1,5H2,2-3H3.
What are the key properties of 4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one?
4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 156.18 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 175126944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).