[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

C56H104N2O9 — CID 162764376

About [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 162764376) has the molecular formula C56H104N2O9 and a molecular weight of 949.45 g/mol. Its IUPAC name is [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 162764376
• Molecular Formula: C56H104N2O9
• Molecular Weight: 949.45 g/mol
• Exact Mass: 948.77
• IUPAC Name: [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)NCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN(CC)CC
• InChI: InChI=1S/C56H104N2O9/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-32-37-43-53(59)64-48-51(50-66-56(62)63-47-40-46-58(9-4)10-5)49-65-55(61)57-45-39-34-29-33-38-44-54(60)67-52(41-35-30-18-15-12-7-2)42-36-31-19-16-13-8-3/h20-21,23-24,51-52H,6-19,22,25-50H2,1-5H3,(H,57,61)/b21-20-,24-23-
• InChIKey: CDDYDQWWKUVZLL-IFLFXUNCSA-N
• XLogP: 15.32
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 49
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.45
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 162764376) is [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)NCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN(CC)CC.

What is the InChIKey of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is CDDYDQWWKUVZLL-IFLFXUNCSA-N. The full InChI is InChI=1S/C56H104N2O9/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-32-37-43-53(59)64-48-51(50-66-56(62)63-47-40-46-58(9-4)10-5)49-65-55(61)57-45-39-34-29-33-38-44-54(60)67-52(41-35-30-18-15-12-7-2)42-36-31-19-16-13-8-3/h20-21,23-24,51-52H,6-19,22,25-50H2,1-5H3,(H,57,61)/b21-20-,24-23-.

What are the key properties of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 949.45 g/mol, XLogP of 15.32, 49 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 162764376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).