[4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate

C48H89NO9 — CID 177207991

About [4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate

[4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 177207991) has the molecular formula C48H89NO9 and a molecular weight of 824.24 g/mol. Its IUPAC name is [4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 177207991
• Molecular Formula: C48H89NO9
• Molecular Weight: 824.24 g/mol
• Exact Mass: 823.65
• IUPAC Name: [4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC(OC(=O)CCC(OCCCCCCCC)OCCCCCCCC)OC(=O)OCCCN(C)C
• InChI: InChI=1S/C48H89NO9/c1-6-9-12-15-18-19-20-21-22-23-24-25-26-27-30-35-44(50)53-42-33-36-47(58-48(52)56-43-34-39-49(4)5)57-45(51)37-38-46(54-40-31-28-16-13-10-7-2)55-41-32-29-17-14-11-8-3/h18-19,21-22,46-47H,6-17,20,23-43H2,1-5H3/b19-18-,22-21-
• InChIKey: PBVZIXOAEZWIOF-VYEFPUSRSA-N
• XLogP: 12.96
• TPSA: 109.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.24
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 177207991) is [4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC(OC(=O)CCC(OCCCCCCCC)OCCCCCCCC)OC(=O)OCCCN(C)C.

What is the InChIKey of [4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is PBVZIXOAEZWIOF-VYEFPUSRSA-N. The full InChI is InChI=1S/C48H89NO9/c1-6-9-12-15-18-19-20-21-22-23-24-25-26-27-30-35-44(50)53-42-33-36-47(58-48(52)56-43-34-39-49(4)5)57-45(51)37-38-46(54-40-31-28-16-13-10-7-2)55-41-32-29-17-14-11-8-3/h18-19,21-22,46-47H,6-17,20,23-43H2,1-5H3/b19-18-,22-21-.

What are the key properties of [4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate?

[4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 824.24 g/mol, XLogP of 12.96, 43 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 177207991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).