[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate

C42H71NO6 — CID 176584161

About [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate

[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate (PubChem CID 176584161) has the molecular formula C42H71NO6 and a molecular weight of 686.03 g/mol. Its IUPAC name is [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate.

Molecular Properties

• Compound Name: [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
• PubChem CID: 176584161
• Molecular Formula: C42H71NO6
• Molecular Weight: 686.03 g/mol
• Exact Mass: 685.53
• IUPAC Name: [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCN(C)C)COC(=O)CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C42H71NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-39(44)47-32-38(33-48-40(45)23-20-21-24-43(2)3)34-49-41(46)31-42-28-35-25-36(29-42)27-37(26-35)30-42/h8-9,11-12,35-38H,4-7,10,13-34H2,1-3H3/b9-8-,12-11-
• InChIKey: LIBCGGXXHBBYBA-MURFETPASA-N
• XLogP: 9.77
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.03
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate?

The IUPAC name of [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate (CID 176584161) is [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate.

What is the SMILES notation for [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate?

The canonical SMILES for [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCN(C)C)COC(=O)CC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate?

The InChIKey is LIBCGGXXHBBYBA-MURFETPASA-N. The full InChI is InChI=1S/C42H71NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-39(44)47-32-38(33-48-40(45)23-20-21-24-43(2)3)34-49-41(46)31-42-28-35-25-36(29-42)27-37(26-35)30-42/h8-9,11-12,35-38H,4-7,10,13-34H2,1-3H3/b9-8-,12-11-.

What are the key properties of [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate?

[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate has a molecular weight of 686.03 g/mol, XLogP of 9.77, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate is sourced from PubChem (CID 176584161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).