[2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

C47H85NO6 — CID 166716160

About [2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166716160) has the molecular formula C47H85NO6 and a molecular weight of 760.20 g/mol. Its IUPAC name is [2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 166716160
• Molecular Formula: C47H85NO6
• Molecular Weight: 760.20 g/mol
• Exact Mass: 759.64
• IUPAC Name: [2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCN(CC)CC)COC(O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C47H85NO6/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)52-41-44(43-54-47(51)39-40-48(7-3)8-4)42-53-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,44-45,49H,5-14,19-20,25-43H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
• InChIKey: MHABWTPPPSMQFG-MLLZQYMOSA-N
• XLogP: 12.38
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.20
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 166716160) is [2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCN(CC)CC)COC(O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is MHABWTPPPSMQFG-MLLZQYMOSA-N. The full InChI is InChI=1S/C47H85NO6/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)52-41-44(43-54-47(51)39-40-48(7-3)8-4)42-53-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,44-45,49H,5-14,19-20,25-43H2,1-4H3/b17-15-,18-16-,23-21-,24-22-.

What are the key properties of [2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 760.20 g/mol, XLogP of 12.38, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166716160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).