[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

C52H86N2O8 — CID 158300497

About [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 158300497) has the molecular formula C52H86N2O8 and a molecular weight of 867.27 g/mol. Its IUPAC name is [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 158300497
• Molecular Formula: C52H86N2O8
• Molecular Weight: 867.27 g/mol
• Exact Mass: 866.64
• IUPAC Name: [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCNCCc1ccncc1)OCCCC/C=C\CC
• InChI: InChI=1S/C52H86N2O8/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-28-31-49(55)60-44-48(46-62-51(57)37-41-54-40-36-47-34-38-53-39-35-47)45-61-50(56)32-33-52(58-42-29-26-14-11-8-5-2)59-43-30-27-15-12-9-6-3/h8-9,11-12,16-17,19-20,34-35,38-39,48,52,54H,4-7,10,13-15,18,21-33,36-37,40-46H2,1-3H3/b11-8-,12-9-,17-16-,20-19-
• InChIKey: YPCPITIFQAMOAR-QBXBLZHRSA-N
• XLogP: 12.08
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.27
LogP ≤ 5	12.08
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': '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-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 158300497) is [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCNCCc1ccncc1)OCCCC/C=C\CC.

What is the InChIKey of [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is YPCPITIFQAMOAR-QBXBLZHRSA-N. The full InChI is InChI=1S/C52H86N2O8/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-28-31-49(55)60-44-48(46-62-51(57)37-41-54-40-36-47-34-38-53-39-35-47)45-61-50(56)32-33-52(58-42-29-26-14-11-8-5-2)59-43-30-27-15-12-9-6-3/h8-9,11-12,16-17,19-20,34-35,38-39,48,52,54H,4-7,10,13-15,18,21-33,36-37,40-46H2,1-3H3/b11-8-,12-9-,17-16-,20-19-.

What are the key properties of [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 867.27 g/mol, XLogP of 12.08, 43 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(2-pyridin-4-ylethylamino)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 158300497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).