diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate

C17H26O4 — CID 3020883

IUPACdiethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate
SMILESCCOC(=O)C(=CCC1CC=C(C)C1(C)C)C(=O)OCC
InChIInChI=1S/C17H26O4/c1-6-20-15(18)14(16(19)21-7-2)11-10-13-9-8-12(3)17(13,4)5/h8,11,13H,6-7,9-10H2,1-5H3
InChIKeyZTVHSXBMFVUOBU-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.42
Rot. Bonds6

About diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate

diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate (PubChem CID 3020883) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate
PubChem CID3020883
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namediethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate
SMILESCCOC(=O)C(=CCC1CC=C(C)C1(C)C)C(=O)OCC
InChIInChI=1S/C17H26O4/c1-6-20-15(18)14(16(19)21-7-2)11-10-13-9-8-12(3)17(13,4)5/h8,11,13H,6-7,9-10H2,1-5H3
InChIKeyZTVHSXBMFVUOBU-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate (CID 3020883) is diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate is CCOC(=O)C(=CCC1CC=C(C)C1(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate?
The InChIKey is ZTVHSXBMFVUOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-20-15(18)14(16(19)21-7-2)11-10-13-9-8-12(3)17(13,4)5/h8,11,13H,6-7,9-10H2,1-5H3.
What are the key properties of diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate?
diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate has a molecular weight of 294.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]propanedioate is sourced from PubChem (CID 3020883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).