5-prop-2-enyl-1,3-dioxane-4,6-dione

C7H8O4 — CID 118412913

IUPAC5-prop-2-enyl-1,3-dioxane-4,6-dione
SMILESC=CCC1C(=O)OCOC1=O
InChIInChI=1S/C7H8O4/c1-2-3-5-6(8)10-4-11-7(5)9/h2,5H,1,3-4H2
InChIKeyIWWTZBDLEAXTQK-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.24
Rot. Bonds2

About 5-prop-2-enyl-1,3-dioxane-4,6-dione

5-prop-2-enyl-1,3-dioxane-4,6-dione (PubChem CID 118412913) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 5-prop-2-enyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-prop-2-enyl-1,3-dioxane-4,6-dione
PubChem CID118412913
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name5-prop-2-enyl-1,3-dioxane-4,6-dione
SMILESC=CCC1C(=O)OCOC1=O
InChIInChI=1S/C7H8O4/c1-2-3-5-6(8)10-4-11-7(5)9/h2,5H,1,3-4H2
InChIKeyIWWTZBDLEAXTQK-UHFFFAOYSA-N
XLogP0.24
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 ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-prop-2-enyl-1,3-dioxane-4,6-dione (CID 118412913) is 5-prop-2-enyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-prop-2-enyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-prop-2-enyl-1,3-dioxane-4,6-dione is C=CCC1C(=O)OCOC1=O.
What is the InChIKey of 5-prop-2-enyl-1,3-dioxane-4,6-dione?
The InChIKey is IWWTZBDLEAXTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-2-3-5-6(8)10-4-11-7(5)9/h2,5H,1,3-4H2.
What are the key properties of 5-prop-2-enyl-1,3-dioxane-4,6-dione?
5-prop-2-enyl-1,3-dioxane-4,6-dione has a molecular weight of 156.14 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 118412913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).