diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate

C17H23NO4 — CID 131743300

IUPACdiethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(C#N)CC2CC(CC)=CC21
InChIInChI=1S/C17H23NO4/c1-4-11-7-12-9-17(10-18,13(12)8-11)14(15(19)21-5-2)16(20)22-6-3/h8,12-14H,4-7,9H2,1-3H3
InChIKeySYSGISWTBLIKFO-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.61
Rot. Bonds6

About diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate

diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate (PubChem CID 131743300) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate
PubChem CID131743300
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namediethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(C#N)CC2CC(CC)=CC21
InChIInChI=1S/C17H23NO4/c1-4-11-7-12-9-17(10-18,13(12)8-11)14(15(19)21-5-2)16(20)22-6-3/h8,12-14H,4-7,9H2,1-3H3
InChIKeySYSGISWTBLIKFO-UHFFFAOYSA-N
XLogP2.61
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.61
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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Related Compounds

Diethyl 2-((1R,5S,6R)-6-cyano-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)malonate
CID 118283372
Ethyl 2-((1R,5S,6S)-6-cyano-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetate
CID 118283377
Diethyl 4,4,5,5-tetracyano-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101900562
trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 134947951
diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 135020956
diethyl (3Z)-4-(cyanomethyl)-3-(cyanomethylidene)cyclohexane-1,1-dicarboxylate
CID 135021295
diethyl 2-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)-2-methylmalonate
CID 155818735
Diethyl 9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate
CID 164668649
diethyl (1R)-9,9-dimethylbicyclo[5.2.0]non-7-ene-3,3-dicarboxylate
CID 164668860
Ethyl 2-(((1r,5s)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)-4-methyl-2-cyanopentanoate
CID 169490564
diethyl 2-[(1R,5S,6R)-6-(cyanomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 177857115
Ethyl alpha-cyano-2,2,3-trimethylcyclopent-3-enebutyrate
CID 44145131

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate?
The IUPAC name of diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate (CID 131743300) is diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate?
The canonical SMILES for diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(C#N)CC2CC(CC)=CC21.
What is the InChIKey of diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate?
The InChIKey is SYSGISWTBLIKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-11-7-12-9-17(10-18,13(12)8-11)14(15(19)21-5-2)16(20)22-6-3/h8,12-14H,4-7,9H2,1-3H3.
What are the key properties of diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate?
diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate has a molecular weight of 305.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)propanedioate is sourced from PubChem (CID 131743300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).