[3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

C68H124O6 — CID 165191143

About [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

[3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (PubChem CID 165191143) has the molecular formula C68H124O6 and a molecular weight of 1037.73 g/mol. Its IUPAC name is [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

Molecular Properties

• Compound Name: [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• PubChem CID: 165191143
• Molecular Formula: C68H124O6
• Molecular Weight: 1037.73 g/mol
• Exact Mass: 1036.94
• IUPAC Name: [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H124O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-39-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-29-26-23-20-17-14-11-8-5-2/h22,24-25,27,30-31,33-34,65H,4-21,23,26,28-29,32,35-64H2,1-3H3/b25-22-,27-24-,31-30-,34-33-
• InChIKey: BPIVJNWZMNJAAT-DXVIJDBPSA-N
• XLogP: 22.16
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.73
LogP ≤ 5	22.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The IUPAC name of [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (CID 165191143) is [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

What is the SMILES notation for [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The canonical SMILES for [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The InChIKey is BPIVJNWZMNJAAT-DXVIJDBPSA-N. The full InChI is InChI=1S/C68H124O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-39-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-29-26-23-20-17-14-11-8-5-2/h22,24-25,27,30-31,33-34,65H,4-21,23,26,28-29,32,35-64H2,1-3H3/b25-22-,27-24-,31-30-,34-33-.

What are the key properties of [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

[3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate has a molecular weight of 1037.73 g/mol, XLogP of 22.16, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is sourced from PubChem (CID 165191143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).