diethyl 2-[(1R)-3-oxocyclopentyl]propanedioate

C12H18O5 — CID 10060278

IUPACdiethyl 2-[(1R)-3-oxocyclopentyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CCC(=O)C1
InChIInChI=1S/C12H18O5/c1-3-16-11(14)10(12(15)17-4-2)8-5-6-9(13)7-8/h8,10H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyMOBDKKYJTMZJQF-MRVPVSSYSA-N
MW242.27 g/mol
LogP1.10
Rot. Bonds5

About diethyl 2-[(1R)-3-oxocyclopentyl]propanedioate

diethyl 2-[(1R)-3-oxocyclopentyl]propanedioate (PubChem CID 10060278) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 2-[(1R)-3-oxocyclopentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R)-3-oxocyclopentyl]propanedioate
PubChem CID10060278
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 2-[(1R)-3-oxocyclopentyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CCC(=O)C1
InChIInChI=1S/C12H18O5/c1-3-16-11(14)10(12(15)17-4-2)8-5-6-9(13)7-8/h8,10H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyMOBDKKYJTMZJQF-MRVPVSSYSA-N
XLogP1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.10
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-[(1R)-3-oxocyclopentyl]propanedioate?
The IUPAC name of diethyl 2-[(1R)-3-oxocyclopentyl]propanedioate (CID 10060278) is diethyl 2-[(1R)-3-oxocyclopentyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R)-3-oxocyclopentyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R)-3-oxocyclopentyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1CCC(=O)C1.
What is the InChIKey of diethyl 2-[(1R)-3-oxocyclopentyl]propanedioate?
The InChIKey is MOBDKKYJTMZJQF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-16-11(14)10(12(15)17-4-2)8-5-6-9(13)7-8/h8,10H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of diethyl 2-[(1R)-3-oxocyclopentyl]propanedioate?
diethyl 2-[(1R)-3-oxocyclopentyl]propanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R)-3-oxocyclopentyl]propanedioate is sourced from PubChem (CID 10060278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).