[2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate

C48H91NO9 — CID 171567033

About [2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate

[2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate (PubChem CID 171567033) has the molecular formula C48H91NO9 and a molecular weight of 826.25 g/mol. Its IUPAC name is [2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate.

Molecular Properties

• Compound Name: [2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate
• PubChem CID: 171567033
• Molecular Formula: C48H91NO9
• Molecular Weight: 826.25 g/mol
• Exact Mass: 825.67
• IUPAC Name: [2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OCCCNCC
• InChI: InChI=1S/C48H91NO9/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-27-30-34-45(50)56-41-44(43-58-48(52)55-40-33-37-49-8-4)42-57-46(51)35-36-47(53-38-31-28-16-13-10-6-2)54-39-32-29-17-14-11-7-3/h18-19,21-22,44-45,47,49-50H,5-17,20,23-43H2,1-4H3/b19-18-,22-21-
• InChIKey: ADPYDECAGIJLBK-VYEFPUSRSA-N
• XLogP: 12.31
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.25
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate?

The IUPAC name of [2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate (CID 171567033) is [2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate.

What is the SMILES notation for [2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate?

The canonical SMILES for [2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate is CCCCC/C=C\C/C=C\CCCCCCCC(O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OCCCNCC.

What is the InChIKey of [2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate?

The InChIKey is ADPYDECAGIJLBK-VYEFPUSRSA-N. The full InChI is InChI=1S/C48H91NO9/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-27-30-34-45(50)56-41-44(43-58-48(52)55-40-33-37-49-8-4)42-57-46(51)35-36-47(53-38-31-28-16-13-10-6-2)54-39-32-29-17-14-11-7-3/h18-19,21-22,44-45,47,49-50H,5-17,20,23-43H2,1-4H3/b19-18-,22-21-.

What are the key properties of [2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate?

[2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate has a molecular weight of 826.25 g/mol, XLogP of 12.31, 45 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(ethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] 4,4-dioctoxybutanoate is sourced from PubChem (CID 171567033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).