diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate

C15H22O5 — CID 11208316

IUPACdiethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate
SMILESC=C[C@@H]1CCC(=O)[C@H]1CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O5/c1-4-10-7-8-13(16)11(10)9-12(14(17)19-5-2)15(18)20-6-3/h4,10-12H,1,5-9H2,2-3H3/t10-,11+/m1/s1
InChIKeyDBZCOECJQSVWIB-MNOVXSKESA-N
MW282.34 g/mol
LogP1.90
Rot. Bonds7

About diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate

diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate (PubChem CID 11208316) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate
PubChem CID11208316
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namediethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate
SMILESC=C[C@@H]1CCC(=O)[C@H]1CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O5/c1-4-10-7-8-13(16)11(10)9-12(14(17)19-5-2)15(18)20-6-3/h4,10-12H,1,5-9H2,2-3H3/t10-,11+/m1/s1
InChIKeyDBZCOECJQSVWIB-MNOVXSKESA-N
XLogP1.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate (CID 11208316) is diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate is C=C[C@@H]1CCC(=O)[C@H]1CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate?
The InChIKey is DBZCOECJQSVWIB-MNOVXSKESA-N. The full InChI is InChI=1S/C15H22O5/c1-4-10-7-8-13(16)11(10)9-12(14(17)19-5-2)15(18)20-6-3/h4,10-12H,1,5-9H2,2-3H3/t10-,11+/m1/s1.
What are the key properties of diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate?
diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate has a molecular weight of 282.34 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate is sourced from PubChem (CID 11208316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).