[3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C45H78O5 — CID 164508185

About [3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

[3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 164508185) has the molecular formula C45H78O5 and a molecular weight of 699.11 g/mol. Its IUPAC name is [3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 164508185
• Molecular Formula: C45H78O5
• Molecular Weight: 699.11 g/mol
• Exact Mass: 698.58
• IUPAC Name: [3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC
• InChI: InChI=1S/C45H78O5/c1-4-7-10-13-15-17-19-21-23-24-26-28-30-33-35-38-44(46)49-42-43(50-45(47)39-36-32-12-9-6-3)41-48-40-37-34-31-29-27-25-22-20-18-16-14-11-8-5-2/h7,10,15,17-18,20-21,23,26,28,43H,4-6,8-9,11-14,16,19,22,24-25,27,29-42H2,1-3H3/b10-7-,17-15-,20-18-,23-21-,28-26-
• InChIKey: ZVKFIMWYQAAMQH-RTPUALCHSA-N
• XLogP: 13.44
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.11
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 164508185) is [3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC.

What is the InChIKey of [3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is ZVKFIMWYQAAMQH-RTPUALCHSA-N. The full InChI is InChI=1S/C45H78O5/c1-4-7-10-13-15-17-19-21-23-24-26-28-30-33-35-38-44(46)49-42-43(50-45(47)39-36-32-12-9-6-3)41-48-40-37-34-31-29-27-25-22-20-18-16-14-11-8-5-2/h7,10,15,17-18,20-21,23,26,28,43H,4-6,8-9,11-14,16,19,22,24-25,27,29-42H2,1-3H3/b10-7-,17-15-,20-18-,23-21-,28-26-.

What are the key properties of [3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

[3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 699.11 g/mol, XLogP of 13.44, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 164508185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).