[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C49H91NO9 — CID 176846718

About [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 176846718) has the molecular formula C49H91NO9 and a molecular weight of 838.26 g/mol. Its IUPAC name is [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 176846718
• Molecular Formula: C49H91NO9
• Molecular Weight: 838.26 g/mol
• Exact Mass: 837.67
• IUPAC Name: [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCC)OCCCCCCCC)COC(=O)OCCCN(CC)CC
• InChI: InChI=1S/C49H91NO9/c1-6-11-14-17-19-20-21-22-23-24-25-26-27-28-31-35-46(51)57-42-45(44-59-49(53)56-41-34-38-50(9-4)10-5)43-58-47(52)36-37-48(54-39-32-29-16-13-8-3)55-40-33-30-18-15-12-7-2/h19-20,22-23,45,48H,6-18,21,24-44H2,1-5H3/b20-19-,23-22-
• InChIKey: PNOTZMNICVDXND-XUQDTYRNSA-N
• XLogP: 12.86
• TPSA: 109.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.26
LogP ≤ 5	12.86
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 [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 176846718) is [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCC)OCCCCCCCC)COC(=O)OCCCN(CC)CC.

What is the InChIKey of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is PNOTZMNICVDXND-XUQDTYRNSA-N. The full InChI is InChI=1S/C49H91NO9/c1-6-11-14-17-19-20-21-22-23-24-25-26-27-28-31-35-46(51)57-42-45(44-59-49(53)56-41-34-38-50(9-4)10-5)43-58-47(52)36-37-48(54-39-32-29-16-13-8-3)55-40-33-30-18-15-12-7-2/h19-20,22-23,45,48H,6-18,21,24-44H2,1-5H3/b20-19-,23-22-.

What are the key properties of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 838.26 g/mol, XLogP of 12.86, 44 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 176846718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).