5-propan-2-ylidene-1,3-dioxane-4,6-dione

C7H8O4 — CID 58663306

IUPAC5-propan-2-ylidene-1,3-dioxane-4,6-dione
SMILESCC(C)=C1C(=O)OCOC1=O
InChIInChI=1S/C7H8O4/c1-4(2)5-6(8)10-3-11-7(5)9/h3H2,1-2H3
InChIKeyZBGXFUWZAFHVDH-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.38
Rot. Bonds

About 5-propan-2-ylidene-1,3-dioxane-4,6-dione

5-propan-2-ylidene-1,3-dioxane-4,6-dione (PubChem CID 58663306) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 5-propan-2-ylidene-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-propan-2-ylidene-1,3-dioxane-4,6-dione
PubChem CID58663306
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name5-propan-2-ylidene-1,3-dioxane-4,6-dione
SMILESCC(C)=C1C(=O)OCOC1=O
InChIInChI=1S/C7H8O4/c1-4(2)5-6(8)10-3-11-7(5)9/h3H2,1-2H3
InChIKeyZBGXFUWZAFHVDH-UHFFFAOYSA-N
XLogP0.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-ylidene-1,3-dioxane-4,6-dione?
The IUPAC name of 5-propan-2-ylidene-1,3-dioxane-4,6-dione (CID 58663306) is 5-propan-2-ylidene-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-propan-2-ylidene-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-propan-2-ylidene-1,3-dioxane-4,6-dione is CC(C)=C1C(=O)OCOC1=O.
What is the InChIKey of 5-propan-2-ylidene-1,3-dioxane-4,6-dione?
The InChIKey is ZBGXFUWZAFHVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-4(2)5-6(8)10-3-11-7(5)9/h3H2,1-2H3.
What are the key properties of 5-propan-2-ylidene-1,3-dioxane-4,6-dione?
5-propan-2-ylidene-1,3-dioxane-4,6-dione has a molecular weight of 156.14 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-ylidene-1,3-dioxane-4,6-dione is sourced from PubChem (CID 58663306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).