3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione

C8H10O4 — CID 122512419

IUPAC3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione
SMILESC=CC1(C)OC(=O)C(C)OC1=O
InChIInChI=1S/C8H10O4/c1-4-8(3)7(10)11-5(2)6(9)12-8/h4-5H,1H2,2-3H3
InChIKeyPDFAMQZBQHAEHN-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds1

About 3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione

3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione (PubChem CID 122512419) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione
PubChem CID122512419
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione
SMILESC=CC1(C)OC(=O)C(C)OC1=O
InChIInChI=1S/C8H10O4/c1-4-8(3)7(10)11-5(2)6(9)12-8/h4-5H,1H2,2-3H3
InChIKeyPDFAMQZBQHAEHN-UHFFFAOYSA-N
XLogP0.42
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 ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione?
The IUPAC name of 3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione (CID 122512419) is 3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione is C=CC1(C)OC(=O)C(C)OC1=O.
What is the InChIKey of 3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione?
The InChIKey is PDFAMQZBQHAEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-8(3)7(10)11-5(2)6(9)12-8/h4-5H,1H2,2-3H3.
What are the key properties of 3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione?
3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione has a molecular weight of 170.16 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3,6-dimethyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 122512419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).