2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione

C16H16O5 — CID 163247294

IUPAC2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)C2(c3ccccc3)CC2)C(=O)O1
InChIInChI=1S/C16H16O5/c1-15(2)20-13(18)11(14(19)21-15)12(17)16(8-9-16)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyMMOLKULTUFIJMO-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.74
Rot. Bonds3

About 2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione (PubChem CID 163247294) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione
PubChem CID163247294
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)C2(c3ccccc3)CC2)C(=O)O1
InChIInChI=1S/C16H16O5/c1-15(2)20-13(18)11(14(19)21-15)12(17)16(8-9-16)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyMMOLKULTUFIJMO-UHFFFAOYSA-N
XLogP1.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-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 2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione (CID 163247294) is 2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(=O)C2(c3ccccc3)CC2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione?
The InChIKey is MMOLKULTUFIJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-15(2)20-13(18)11(14(19)21-15)12(17)16(8-9-16)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione has a molecular weight of 288.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(1-phenylcyclopropanecarbonyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 163247294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).