diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate

C24H42NO4P — CID 11812219

About diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate

diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate (PubChem CID 11812219) has the molecular formula C24H42NO4P and a molecular weight of 439.58 g/mol. Its IUPAC name is diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate.

Molecular Properties

• Compound Name: diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate
• PubChem CID: 11812219
• Molecular Formula: C24H42NO4P
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.29
• IUPAC Name: diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate
• SMILES: CCOP(=O)(OCC)OC1=CCCCN1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C24H42NO4P/c1-7-27-30(26,28-8-2)29-24-17-9-10-19-25(24)20-18-23(6)16-12-15-22(5)14-11-13-21(3)4/h13,15,17-18H,7-12,14,16,19-20H2,1-6H3/b22-15+,23-18+
• InChIKey: KXVKDRLHINVXIS-IKLLWGIXSA-N
• XLogP: 7.54
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate?

The IUPAC name of diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate (CID 11812219) is diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate.

What is the SMILES notation for diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate?

The canonical SMILES for diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate is CCOP(=O)(OCC)OC1=CCCCN1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.

What is the InChIKey of diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate?

The InChIKey is KXVKDRLHINVXIS-IKLLWGIXSA-N. The full InChI is InChI=1S/C24H42NO4P/c1-7-27-30(26,28-8-2)29-24-17-9-10-19-25(24)20-18-23(6)16-12-15-22(5)14-11-13-21(3)4/h13,15,17-18H,7-12,14,16,19-20H2,1-6H3/b22-15+,23-18+.

What are the key properties of diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate?

diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate has a molecular weight of 439.58 g/mol, XLogP of 7.54, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl [1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydro-2H-pyridin-6-yl] phosphate is sourced from PubChem (CID 11812219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).