Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate

C15H19NO2 — CID 285532

IUPACethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate
SMILESCCOC(=O)C(C#N)(C1CCC=C1)C2CCC=C2
InChIInChI=1S/C15H19NO2/c1-2-18-14(17)15(11-16,12-7-3-4-8-12)13-9-5-6-10-13/h3,5,7,9,12-13H,2,4,6,8,10H2,1H3
InChIKeyGHEBDCIPYWUVHU-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.20
Rot. Bonds5

About Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate

Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate (PubChem CID 285532) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate.

Molecular Properties

Compound NameEthyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate
PubChem CID285532
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate
SMILESCCOC(=O)C(C#N)(C1CCC=C1)C2CCC=C2
InChIInChI=1S/C15H19NO2/c1-2-18-14(17)15(11-16,12-7-3-4-8-12)13-9-5-6-10-13/h3,5,7,9,12-13H,2,4,6,8,10H2,1H3
InChIKeyGHEBDCIPYWUVHU-UHFFFAOYSA-N
XLogP3.20
TPSA50.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity405

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 246930
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CID 118283377
ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
CID 135036521
Ethyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate
CID 278419
Ethyl 2-cyano-2-pent-4-enylhept-6-enoate
CID 11831822
Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate
CID 49871241
(4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile
CID 57381464
ethyl (6E)-2-cyanoundeca-6,10-dienoate
CID 135074235
ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate
CID 11312773
Ethyl alpha-cyano-2,2,3-trimethylcyclopent-3-enebutyrate
CID 44145131
Ethyl alpha-cyano-alpha-ethyl-1-cyclohepten-1-acetate
CID 44148419

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate?
The IUPAC name of Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate (CID 285532) is ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate.
What is the SMILES notation for Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate?
The canonical SMILES for Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate is CCOC(=O)C(C#N)(C1CCC=C1)C2CCC=C2.
What is the InChIKey of Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate?
The InChIKey is GHEBDCIPYWUVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-18-14(17)15(11-16,12-7-3-4-8-12)13-9-5-6-10-13/h3,5,7,9,12-13H,2,4,6,8,10H2,1H3.
What are the key properties of Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate?
Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate has a molecular weight of 245.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate is sourced from PubChem (CID 285532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).