1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate

C13H18O5 — CID 102482179

IUPAC1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate
SMILESC=CCOC(=O)C(C(=O)OCC)C1CCC(=O)C1
InChIInChI=1S/C13H18O5/c1-3-7-18-13(16)11(12(15)17-4-2)9-5-6-10(14)8-9/h3,9,11H,1,4-8H2,2H3
InChIKeyAJVXMTGRDXJHBW-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.26
Rot. Bonds6

About 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate

1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate (PubChem CID 102482179) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate
PubChem CID102482179
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate
SMILESC=CCOC(=O)C(C(=O)OCC)C1CCC(=O)C1
InChIInChI=1S/C13H18O5/c1-3-7-18-13(16)11(12(15)17-4-2)9-5-6-10(14)8-9/h3,9,11H,1,4-8H2,2H3
InChIKeyAJVXMTGRDXJHBW-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.26
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 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate (CID 102482179) is 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate is C=CCOC(=O)C(C(=O)OCC)C1CCC(=O)C1.
What is the InChIKey of 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate?
The InChIKey is AJVXMTGRDXJHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-7-18-13(16)11(12(15)17-4-2)9-5-6-10(14)8-9/h3,9,11H,1,4-8H2,2H3.
What are the key properties of 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate?
1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate has a molecular weight of 254.28 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate is sourced from PubChem (CID 102482179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).