diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate

C17H20O7 — CID 67671484

IUPACdiethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(CC(C)=O)c(C)c2O1
InChIInChI=1S/C17H20O7/c1-5-21-15(19)17(16(20)22-6-2)23-13-8-7-12(9-10(3)18)11(4)14(13)24-17/h7-8H,5-6,9H2,1-4H3
InChIKeyVTEATFZIBCYPDK-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.72
Rot. Bonds6

About diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate

diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 67671484) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID67671484
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Namediethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(CC(C)=O)c(C)c2O1
InChIInChI=1S/C17H20O7/c1-5-21-15(19)17(16(20)22-6-2)23-13-8-7-12(9-10(3)18)11(4)14(13)24-17/h7-8H,5-6,9H2,1-4H3
InChIKeyVTEATFZIBCYPDK-UHFFFAOYSA-N
XLogP1.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate (CID 67671484) is diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccc(CC(C)=O)c(C)c2O1.
What is the InChIKey of diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is VTEATFZIBCYPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c1-5-21-15(19)17(16(20)22-6-2)23-13-8-7-12(9-10(3)18)11(4)14(13)24-17/h7-8H,5-6,9H2,1-4H3.
What are the key properties of diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate?
diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 336.34 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 67671484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).