1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate

C15H20O5 — CID 11076832

IUPAC1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate
SMILESC=CCOC(=O)C(C(=O)OC(C)(C)C)[C@H]1C=CC(=O)C1
InChIInChI=1S/C15H20O5/c1-5-8-19-13(17)12(10-6-7-11(16)9-10)14(18)20-15(2,3)4/h5-7,10,12H,1,8-9H2,2-4H3/t10-,12?/m0/s1
InChIKeyZVSIPLSSDCVJDY-NUHJPDEHSA-N
MW280.32 g/mol
LogP1.82
Rot. Bonds5

About 1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate

1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate (PubChem CID 11076832) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate
PubChem CID11076832
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate
SMILESC=CCOC(=O)C(C(=O)OC(C)(C)C)[C@H]1C=CC(=O)C1
InChIInChI=1S/C15H20O5/c1-5-8-19-13(17)12(10-6-7-11(16)9-10)14(18)20-15(2,3)4/h5-7,10,12H,1,8-9H2,2-4H3/t10-,12?/m0/s1
InChIKeyZVSIPLSSDCVJDY-NUHJPDEHSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.82
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-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate?
The IUPAC name of 1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate (CID 11076832) is 1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate.
What is the SMILES notation for 1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for 1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate is C=CCOC(=O)C(C(=O)OC(C)(C)C)[C@H]1C=CC(=O)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate?
The InChIKey is ZVSIPLSSDCVJDY-NUHJPDEHSA-N. The full InChI is InChI=1S/C15H20O5/c1-5-8-19-13(17)12(10-6-7-11(16)9-10)14(18)20-15(2,3)4/h5-7,10,12H,1,8-9H2,2-4H3/t10-,12?/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate?
1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate has a molecular weight of 280.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 11076832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).