[(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate

C32H58N2O4S — CID 174175157

About [(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate

[(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate (PubChem CID 174175157) has the molecular formula C32H58N2O4S and a molecular weight of 566.89 g/mol. Its IUPAC name is [(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate.

Molecular Properties

• Compound Name: [(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate
• PubChem CID: 174175157
• Molecular Formula: C32H58N2O4S
• Molecular Weight: 566.89 g/mol
• Exact Mass: 566.41
• IUPAC Name: [(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate
• SMILES: CCC/C=C/CCC(CC/C=C/CCC)OC(=O)CCCCCN(CCCCCC=O)C(=O)SCCN(C)C
• InChI: InChI=1S/C32H58N2O4S/c1-5-7-9-11-16-22-30(23-17-12-10-8-6-2)38-31(36)24-18-15-20-26-34(25-19-13-14-21-28-35)32(37)39-29-27-33(3)4/h9-12,28,30H,5-8,13-27,29H2,1-4H3/b11-9+,12-10+
• InChIKey: DNBKNDQOGYDRCU-WGDLNXRISA-N
• XLogP: 8.21
• TPSA: 66.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.89
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate?

The IUPAC name of [(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate (CID 174175157) is [(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate.

What is the SMILES notation for [(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate?

The canonical SMILES for [(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate is CCC/C=C/CCC(CC/C=C/CCC)OC(=O)CCCCCN(CCCCCC=O)C(=O)SCCN(C)C.

What is the InChIKey of [(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate?

The InChIKey is DNBKNDQOGYDRCU-WGDLNXRISA-N. The full InChI is InChI=1S/C32H58N2O4S/c1-5-7-9-11-16-22-30(23-17-12-10-8-6-2)38-31(36)24-18-15-20-26-34(25-19-13-14-21-28-35)32(37)39-29-27-33(3)4/h9-12,28,30H,5-8,13-27,29H2,1-4H3/b11-9+,12-10+.

What are the key properties of [(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate?

[(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate has a molecular weight of 566.89 g/mol, XLogP of 8.21, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate is sourced from PubChem (CID 174175157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).