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

C8H10O4 — CID 66644615

IUPAC5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione
SMILESC=CCC1(C)C(=O)OCOC1=O
InChIInChI=1S/C8H10O4/c1-3-4-8(2)6(9)11-5-12-7(8)10/h3H,1,4-5H2,2H3
InChIKeyURLLGFDJTASXDE-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.63
Rot. Bonds2

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

5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione (PubChem CID 66644615) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione
PubChem CID66644615
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione
SMILESC=CCC1(C)C(=O)OCOC1=O
InChIInChI=1S/C8H10O4/c1-3-4-8(2)6(9)11-5-12-7(8)10/h3H,1,4-5H2,2H3
InChIKeyURLLGFDJTASXDE-UHFFFAOYSA-N
XLogP0.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.63
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'}

Analyze 5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione (CID 66644615) is 5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione is C=CCC1(C)C(=O)OCOC1=O.
What is the InChIKey of 5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione?
The InChIKey is URLLGFDJTASXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-4-8(2)6(9)11-5-12-7(8)10/h3H,1,4-5H2,2H3.
What are the key properties of 5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione?
5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione has a molecular weight of 170.16 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-prop-2-enyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 66644615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).