[2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate

C57H94N2O8 — CID 166063150

About [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate

[2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate (PubChem CID 166063150) has the molecular formula C57H94N2O8 and a molecular weight of 935.38 g/mol. Its IUPAC name is [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate
• PubChem CID: 166063150
• Molecular Formula: C57H94N2O8
• Molecular Weight: 935.38 g/mol
• Exact Mass: 934.70
• IUPAC Name: [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCC(C)CCC=C(C)C)OCCC(C)CCC=C(C)C)COC(=O)C1CCNC(c2ccncc2)C1
• InChI: InChI=1S/C57H94N2O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-54(60)65-43-50(45-67-57(62)52-34-39-59-53(42-52)51-32-37-58-38-33-51)44-66-55(61)30-31-56(63-40-35-48(6)27-23-25-46(2)3)64-41-36-49(7)28-24-26-47(4)5/h12-13,15-16,25-26,32-33,37-38,48-50,52-53,56,59H,8-11,14,17-24,27-31,34-36,39-45H2,1-7H3/b13-12-,16-15-
• InChIKey: KRQCRJZJVQQETO-QGLGPCELSA-N
• XLogP: 13.87
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.38
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate?

The IUPAC name of [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate (CID 166063150) is [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate.

What is the SMILES notation for [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate?

The canonical SMILES for [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCC(C)CCC=C(C)C)OCCC(C)CCC=C(C)C)COC(=O)C1CCNC(c2ccncc2)C1.

What is the InChIKey of [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate?

The InChIKey is KRQCRJZJVQQETO-QGLGPCELSA-N. The full InChI is InChI=1S/C57H94N2O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-54(60)65-43-50(45-67-57(62)52-34-39-59-53(42-52)51-32-37-58-38-33-51)44-66-55(61)30-31-56(63-40-35-48(6)27-23-25-46(2)3)64-41-36-49(7)28-24-26-47(4)5/h12-13,15-16,25-26,32-33,37-38,48-50,52-53,56,59H,8-11,14,17-24,27-31,34-36,39-45H2,1-7H3/b13-12-,16-15-.

What are the key properties of [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate?

[2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate has a molecular weight of 935.38 g/mol, XLogP of 13.87, 39 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-pyridin-4-ylpiperidine-4-carboxylate is sourced from PubChem (CID 166063150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).