ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate

C21H25NO2 — CID 6439769

IUPACethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)nc1
InChIInChI=1S/C21H25NO2/c1-5-24-20(23)17-12-13-18(22-15-17)10-6-7-11-19-16(2)9-8-14-21(19,3)4/h7,11-13,15H,5,8-9,14H2,1-4H3/b11-7+
InChIKeyQLRMBOWJZFZEKW-YRNVUSSQSA-N
MW323.44 g/mol
LogP4.69
Rot. Bonds3

About ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate

ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate (PubChem CID 6439769) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate
PubChem CID6439769
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nameethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)nc1
InChIInChI=1S/C21H25NO2/c1-5-24-20(23)17-12-13-18(22-15-17)10-6-7-11-19-16(2)9-8-14-21(19,3)4/h7,11-13,15H,5,8-9,14H2,1-4H3/b11-7+
InChIKeyQLRMBOWJZFZEKW-YRNVUSSQSA-N
XLogP4.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate (CID 6439769) is ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)nc1.
What is the InChIKey of ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate?
The InChIKey is QLRMBOWJZFZEKW-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H25NO2/c1-5-24-20(23)17-12-13-18(22-15-17)10-6-7-11-19-16(2)9-8-14-21(19,3)4/h7,11-13,15H,5,8-9,14H2,1-4H3/b11-7+.
What are the key properties of ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate?
ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate is sourced from PubChem (CID 6439769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).