diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate

C19H28O8 — CID 12846320

IUPACdiethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C=C[C@H](C(C(=O)OCC)C(=O)OCC)C1
InChIInChI=1S/C19H28O8/c1-5-24-16(20)14(17(21)25-6-2)12-9-10-13(11-12)15(18(22)26-7-3)19(23)27-8-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13+
InChIKeyFFZCPCAETOAFJA-BETUJISGSA-N
MW384.43 g/mol
LogP1.66
Rot. Bonds10

About diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate

diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate (PubChem CID 12846320) has the molecular formula C19H28O8 and a molecular weight of 384.43 g/mol. Its IUPAC name is diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate
PubChem CID12846320
Molecular FormulaC19H28O8
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Namediethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C=C[C@H](C(C(=O)OCC)C(=O)OCC)C1
InChIInChI=1S/C19H28O8/c1-5-24-16(20)14(17(21)25-6-2)12-9-10-13(11-12)15(18(22)26-7-3)19(23)27-8-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13+
InChIKeyFFZCPCAETOAFJA-BETUJISGSA-N
XLogP1.66
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate (CID 12846320) is diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1C=C[C@H](C(C(=O)OCC)C(=O)OCC)C1.
What is the InChIKey of diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate?
The InChIKey is FFZCPCAETOAFJA-BETUJISGSA-N. The full InChI is InChI=1S/C19H28O8/c1-5-24-16(20)14(17(21)25-6-2)12-9-10-13(11-12)15(18(22)26-7-3)19(23)27-8-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13+.
What are the key properties of diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate?
diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate has a molecular weight of 384.43 g/mol, XLogP of 1.66, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S,4R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)cyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 12846320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).