[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate

C48H80N2O6 — CID 176584135

About [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate

[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate (PubChem CID 176584135) has the molecular formula C48H80N2O6 and a molecular weight of 781.18 g/mol. Its IUPAC name is [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate
• PubChem CID: 176584135
• Molecular Formula: C48H80N2O6
• Molecular Weight: 781.18 g/mol
• Exact Mass: 780.60
• IUPAC Name: [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CC12CC3CC(CC(C3)C1)C2)COC(=O)C1CCN(C2CCN(CC)CC2)CC1
• InChI: InChI=1S/C48H80N2O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45(51)54-36-42(37-55-46(52)35-48-32-39-29-40(33-48)31-41(30-39)34-48)38-56-47(53)43-21-27-50(28-22-43)44-23-25-49(4-2)26-24-44/h8-9,11-12,39-44H,3-7,10,13-38H2,1-2H3/b9-8-,12-11-
• InChIKey: SQQONEWWJYCYTD-MURFETPASA-N
• XLogP: 10.24
• TPSA: 85.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.18
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate?

The IUPAC name of [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate (CID 176584135) is [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate.

What is the SMILES notation for [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate?

The canonical SMILES for [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CC12CC3CC(CC(C3)C1)C2)COC(=O)C1CCN(C2CCN(CC)CC2)CC1.

What is the InChIKey of [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate?

The InChIKey is SQQONEWWJYCYTD-MURFETPASA-N. The full InChI is InChI=1S/C48H80N2O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45(51)54-36-42(37-55-46(52)35-48-32-39-29-40(33-48)31-41(30-39)34-48)38-56-47(53)43-21-27-50(28-22-43)44-23-25-49(4-2)26-24-44/h8-9,11-12,39-44H,3-7,10,13-38H2,1-2H3/b9-8-,12-11-.

What are the key properties of [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate?

[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate has a molecular weight of 781.18 g/mol, XLogP of 10.24, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 176584135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).