[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

C65H118O6 — CID 165198008

About [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (PubChem CID 165198008) has the molecular formula C65H118O6 and a molecular weight of 995.65 g/mol. Its IUPAC name is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• PubChem CID: 165198008
• Molecular Formula: C65H118O6
• Molecular Weight: 995.65 g/mol
• Exact Mass: 994.89
• IUPAC Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-39-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-28-26-23-20-17-14-11-8-5-2/h20,22-23,25,28-30,38,62H,4-19,21,24,26-27,31-37,39-61H2,1-3H3/b23-20-,25-22-,30-29-,38-28-
• InChIKey: CQVYZJKARSATDO-OOCJTNHMSA-N
• XLogP: 20.99
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.65
LogP ≤ 5	20.99
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] (17Z,20Z)-octacosa-17,20-dienoate?

The IUPAC name of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (CID 165198008) is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

What is the SMILES notation for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The canonical SMILES for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The InChIKey is CQVYZJKARSATDO-OOCJTNHMSA-N. The full InChI is InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-39-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-28-26-23-20-17-14-11-8-5-2/h20,22-23,25,28-30,38,62H,4-19,21,24,26-27,31-37,39-61H2,1-3H3/b23-20-,25-22-,30-29-,38-28-.

What are the key properties of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (17Z,20Z)-octacosa-17,20-dienoate has a molecular weight of 995.65 g/mol, XLogP of 20.99, 57 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] (17Z,20Z)-octacosa-17,20-dienoate is sourced from PubChem (CID 165198008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).