[2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate

C43H73NO6 — CID 159292861

About [2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate

[2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate (PubChem CID 159292861) has the molecular formula C43H73NO6 and a molecular weight of 700.06 g/mol. Its IUPAC name is [2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate.

Molecular Properties

• Compound Name: [2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
• PubChem CID: 159292861
• Molecular Formula: C43H73NO6
• Molecular Weight: 700.06 g/mol
• Exact Mass: 699.54
• IUPAC Name: [2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCN(C)C)COC(=O)CCCC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C43H73NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-40(45)48-33-39(35-50-42(47)24-21-26-44(2)3)34-49-41(46)23-20-25-43-30-36-27-37(31-43)29-38(28-36)32-43/h8-9,11-12,36-39H,4-7,10,13-35H2,1-3H3/b9-8-,12-11-
• InChIKey: CHVLWRUQEOUDMF-MURFETPASA-N
• XLogP: 10.16
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.06
LogP ≤ 5	10.16
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-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate?

The IUPAC name of [2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate (CID 159292861) is [2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate.

What is the SMILES notation for [2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate?

The canonical SMILES for [2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCN(C)C)COC(=O)CCCC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate?

The InChIKey is CHVLWRUQEOUDMF-MURFETPASA-N. The full InChI is InChI=1S/C43H73NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-40(45)48-33-39(35-50-42(47)24-21-26-44(2)3)34-49-41(46)23-20-25-43-30-36-27-37(31-43)29-38(28-36)32-43/h8-9,11-12,36-39H,4-7,10,13-35H2,1-3H3/b9-8-,12-11-.

What are the key properties of [2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate?

[2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate has a molecular weight of 700.06 g/mol, XLogP of 10.16, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate is sourced from PubChem (CID 159292861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).