propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate

C23H31NO2 — CID 88706216

About propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate

propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate (PubChem CID 88706216) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate
• PubChem CID: 88706216
• Molecular Formula: C23H31NO2
• Molecular Weight: 353.51 g/mol
• Exact Mass: 353.24
• IUPAC Name: propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate
• SMILES: CC1=C(C=C/C(C)=C/c2ccc(C(=O)OC(C)C)nc2)C(C)(C)CCC1
• InChI: InChI=1S/C23H31NO2/c1-16(2)26-22(25)21-12-10-19(15-24-21)14-17(3)9-11-20-18(4)8-7-13-23(20,5)6/h9-12,14-16H,7-8,13H2,1-6H3/b11-9?,17-14+
• InChIKey: YTHNICJSCCETON-DEHDWQOOSA-N
• XLogP: 6.13
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.51
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate?

The IUPAC name of propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate (CID 88706216) is propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate.

What is the SMILES notation for propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate?

The canonical SMILES for propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate is CC1=C(C=C/C(C)=C/c2ccc(C(=O)OC(C)C)nc2)C(C)(C)CCC1.

What is the InChIKey of propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate?

The InChIKey is YTHNICJSCCETON-DEHDWQOOSA-N. The full InChI is InChI=1S/C23H31NO2/c1-16(2)26-22(25)21-12-10-19(15-24-21)14-17(3)9-11-20-18(4)8-7-13-23(20,5)6/h9-12,14-16H,7-8,13H2,1-6H3/b11-9?,17-14+.

What are the key properties of propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate?

propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate has a molecular weight of 353.51 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate is sourced from PubChem (CID 88706216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).