diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate

C13H20O5 — CID 22084263

IUPACdiethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CC(=O)CC1C
InChIInChI=1S/C13H20O5/c1-4-17-12(15)11(13(16)18-5-2)10-7-9(14)6-8(10)3/h8,10-11H,4-7H2,1-3H3
InChIKeyWJVKGFHBOLVZRZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.34
Rot. Bonds5

About diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate

diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate (PubChem CID 22084263) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate
PubChem CID22084263
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CC(=O)CC1C
InChIInChI=1S/C13H20O5/c1-4-17-12(15)11(13(16)18-5-2)10-7-9(14)6-8(10)3/h8,10-11H,4-7H2,1-3H3
InChIKeyWJVKGFHBOLVZRZ-UHFFFAOYSA-N
XLogP1.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2-methyl-4-oxocyclopentyl)propanedioate?
The IUPAC name of diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate (CID 22084263) is diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate?
The canonical SMILES for diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate is CCOC(=O)C(C(=O)OCC)C1CC(=O)CC1C.
What is the InChIKey of diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate?
The InChIKey is WJVKGFHBOLVZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-17-12(15)11(13(16)18-5-2)10-7-9(14)6-8(10)3/h8,10-11H,4-7H2,1-3H3.
What are the key properties of diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate?
diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate has a molecular weight of 256.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate is sourced from PubChem (CID 22084263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).