[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

C69H126O6 — CID 165308113

About [3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (PubChem CID 165308113) has the molecular formula C69H126O6 and a molecular weight of 1051.76 g/mol. Its IUPAC name is [3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

Molecular Properties

• Compound Name: [3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• PubChem CID: 165308113
• Molecular Formula: C69H126O6
• Molecular Weight: 1051.76 g/mol
• Exact Mass: 1050.96
• IUPAC Name: [3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-42-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-41-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-29-26-23-20-17-14-11-8-5-2/h22,25,30-32,34-35,41,66H,4-21,23-24,26-29,33,36-40,42-65H2,1-3H3/b25-22-,32-31-,35-34-,41-30-
• InChIKey: VFONGSWGGXMJJZ-KXAWMDNJSA-N
• XLogP: 22.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.76
LogP ≤ 5	22.55
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 [3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The IUPAC name of [3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (CID 165308113) is [3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

What is the SMILES notation for [3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The canonical SMILES for [3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The InChIKey is VFONGSWGGXMJJZ-KXAWMDNJSA-N. The full InChI is InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-42-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-41-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-29-26-23-20-17-14-11-8-5-2/h22,25,30-32,34-35,41,66H,4-21,23-24,26-29,33,36-40,42-65H2,1-3H3/b25-22-,32-31-,35-34-,41-30-.

What are the key properties of [3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate has a molecular weight of 1051.76 g/mol, XLogP of 22.55, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is sourced from PubChem (CID 165308113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).