[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

C67H120O6 — CID 165277141

About [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (PubChem CID 165277141) has the molecular formula C67H120O6 and a molecular weight of 1021.69 g/mol. Its IUPAC name is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• PubChem CID: 165277141
• Molecular Formula: C67H120O6
• Molecular Weight: 1021.69 g/mol
• Exact Mass: 1020.91
• IUPAC Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-28-26-23-20-17-14-11-8-5-2/h20,22-23,25,28-30,32-33,40,64H,4-19,21,24,26-27,31,34-39,41-63H2,1-3H3/b23-20-,25-22-,30-29-,33-32-,40-28-
• InChIKey: PTSIKFFEKMTFHN-OBIILMFBSA-N
• XLogP: 21.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.69
LogP ≤ 5	21.55
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 [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The IUPAC name of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (CID 165277141) is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

What is the SMILES notation for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The canonical SMILES for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The InChIKey is PTSIKFFEKMTFHN-OBIILMFBSA-N. The full InChI is InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-28-26-23-20-17-14-11-8-5-2/h20,22-23,25,28-30,32-33,40,64H,4-19,21,24,26-27,31,34-39,41-63H2,1-3H3/b23-20-,25-22-,30-29-,33-32-,40-28-.

What are the key properties of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate has a molecular weight of 1021.69 g/mol, XLogP of 21.55, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is sourced from PubChem (CID 165277141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).