bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate

C41H67NO6 — CID 58070143

About bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate

bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate (PubChem CID 58070143) has the molecular formula C41H67NO6 and a molecular weight of 669.99 g/mol. Its IUPAC name is bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate.

Molecular Properties

• Compound Name: bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate
• PubChem CID: 58070143
• Molecular Formula: C41H67NO6
• Molecular Weight: 669.99 g/mol
• Exact Mass: 669.50
• IUPAC Name: bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate
• SMILES: CCCCCC/C=C\COC(=O)/C=C\C/C=C\CCC(C/C=C\C/C=C\CC(=O)OC/C=C\CCCCCC)OC(=O)CCCN(C)C
• InChI: InChI=1S/C41H67NO6/c1-5-7-9-11-13-21-27-36-46-39(43)32-25-19-15-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-16-20-26-33-40(44)47-37-28-22-14-12-10-8-6-2/h15,17-18,20-22,24-28,32,38H,5-14,16,19,23,29-31,33-37H2,1-4H3/b17-15-,24-18-,26-20-,27-21-,28-22-,32-25-
• InChIKey: WGWPCIBTEBNDOL-LKGLVPAESA-N
• XLogP: 9.94
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.99
LogP ≤ 5	9.94
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate?

The IUPAC name of bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate (CID 58070143) is bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate.

What is the SMILES notation for bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate?

The canonical SMILES for bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate is CCCCCC/C=C\COC(=O)/C=C\C/C=C\CCC(C/C=C\C/C=C\CC(=O)OC/C=C\CCCCCC)OC(=O)CCCN(C)C.

What is the InChIKey of bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate?

The InChIKey is WGWPCIBTEBNDOL-LKGLVPAESA-N. The full InChI is InChI=1S/C41H67NO6/c1-5-7-9-11-13-21-27-36-46-39(43)32-25-19-15-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-16-20-26-33-40(44)47-37-28-22-14-12-10-8-6-2/h15,17-18,20-22,24-28,32,38H,5-14,16,19,23,29-31,33-37H2,1-4H3/b17-15-,24-18-,26-20-,27-21-,28-22-,32-25-.

What are the key properties of bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate?

bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate has a molecular weight of 669.99 g/mol, XLogP of 9.94, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate is sourced from PubChem (CID 58070143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).