(2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

C66H122O6 — CID 165266309

About (2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

(2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (PubChem CID 165266309) has the molecular formula C66H122O6 and a molecular weight of 1011.70 g/mol. Its IUPAC name is (2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: (2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• PubChem CID: 165266309
• Molecular Formula: C66H122O6
• Molecular Weight: 1011.70 g/mol
• Exact Mass: 1010.92
• IUPAC Name: (2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H122O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-39-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-38-29-26-23-20-17-14-11-8-5-2/h22,25,30-31,33-34,63H,4-21,23-24,26-29,32,35-62H2,1-3H3/b25-22-,31-30-,34-33-
• InChIKey: OCJVZKLPRHLZNU-MHNMIDOKSA-N
• XLogP: 21.61
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.70
LogP ≤ 5	21.61
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-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The IUPAC name of (2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (CID 165266309) is (2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

What is the SMILES notation for (2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The canonical SMILES for (2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The InChIKey is OCJVZKLPRHLZNU-MHNMIDOKSA-N. The full InChI is InChI=1S/C66H122O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-39-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-38-29-26-23-20-17-14-11-8-5-2/h22,25,30-31,33-34,63H,4-21,23-24,26-29,32,35-62H2,1-3H3/b25-22-,31-30-,34-33-.

What are the key properties of (2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

(2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate has a molecular weight of 1011.70 g/mol, XLogP of 21.61, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-nonadecanoyloxy-3-octadecanoyloxypropyl) (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is sourced from PubChem (CID 165266309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).