diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate

C17H24O6 — CID 11001858

IUPACdiethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)/C=C\C1=C(C)CC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C17H24O6/c1-5-21-14(18)9-8-13-11-17(10-12(13)4,15(19)22-6-2)16(20)23-7-3/h8-9H,5-7,10-11H2,1-4H3/b9-8-
InChIKeySCCDBKZBJYRXNF-HJWRWDBZSA-N
MW324.37 g/mol
LogP2.33
Rot. Bonds7

About diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate

diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate (PubChem CID 11001858) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate
PubChem CID11001858
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namediethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)/C=C\C1=C(C)CC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C17H24O6/c1-5-21-14(18)9-8-13-11-17(10-12(13)4,15(19)22-6-2)16(20)23-7-3/h8-9H,5-7,10-11H2,1-4H3/b9-8-
InChIKeySCCDBKZBJYRXNF-HJWRWDBZSA-N
XLogP2.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate (CID 11001858) is diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)/C=C\C1=C(C)CC(C(=O)OCC)(C(=O)OCC)C1.
What is the InChIKey of diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is SCCDBKZBJYRXNF-HJWRWDBZSA-N. The full InChI is InChI=1S/C17H24O6/c1-5-21-14(18)9-8-13-11-17(10-12(13)4,15(19)22-6-2)16(20)23-7-3/h8-9H,5-7,10-11H2,1-4H3/b9-8-.
What are the key properties of diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 324.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 11001858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).