3-prop-2-enyl-1,4-dioxane-2,5-dione

C7H8O4 — CID 68861545

IUPAC3-prop-2-enyl-1,4-dioxane-2,5-dione
SMILESC=CCC1OC(=O)COC1=O
InChIInChI=1S/C7H8O4/c1-2-3-5-7(9)10-4-6(8)11-5/h2,5H,1,3-4H2
InChIKeyXTTAJTDIHSLYRT-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.03
Rot. Bonds2

About 3-prop-2-enyl-1,4-dioxane-2,5-dione

3-prop-2-enyl-1,4-dioxane-2,5-dione (PubChem CID 68861545) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-prop-2-enyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-prop-2-enyl-1,4-dioxane-2,5-dione
PubChem CID68861545
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3-prop-2-enyl-1,4-dioxane-2,5-dione
SMILESC=CCC1OC(=O)COC1=O
InChIInChI=1S/C7H8O4/c1-2-3-5-7(9)10-4-6(8)11-5/h2,5H,1,3-4H2
InChIKeyXTTAJTDIHSLYRT-UHFFFAOYSA-N
XLogP0.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.03
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-prop-2-enyl-1,4-dioxane-2,5-dione?
The IUPAC name of 3-prop-2-enyl-1,4-dioxane-2,5-dione (CID 68861545) is 3-prop-2-enyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-prop-2-enyl-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-prop-2-enyl-1,4-dioxane-2,5-dione is C=CCC1OC(=O)COC1=O.
What is the InChIKey of 3-prop-2-enyl-1,4-dioxane-2,5-dione?
The InChIKey is XTTAJTDIHSLYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-2-3-5-7(9)10-4-6(8)11-5/h2,5H,1,3-4H2.
What are the key properties of 3-prop-2-enyl-1,4-dioxane-2,5-dione?
3-prop-2-enyl-1,4-dioxane-2,5-dione has a molecular weight of 156.14 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 68861545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).