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

C66H120O6 — CID 165312913

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

[3-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (PubChem CID 165312913) has the molecular formula C66H120O6 and a molecular weight of 1009.68 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• PubChem CID: 165312913
• Molecular Formula: C66H120O6
• Molecular Weight: 1009.68 g/mol
• Exact Mass: 1008.91
• IUPAC Name: [3-heptadecanoyloxy-2-[(Z)-octadec-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)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C66H120O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-38-26-23-20-17-14-11-8-5-2/h22,25-26,29-30,32-33,38,63H,4-21,23-24,27-28,31,34-37,39-62H2,1-3H3/b25-22-,30-29-,33-32-,38-26-
• InChIKey: VYXRUNXZMIMTRG-KTZYYSKWSA-N
• XLogP: 21.38
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.68
LogP ≤ 5	21.38
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-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The IUPAC name of [3-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (CID 165312913) is [3-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

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

The canonical SMILES for [3-heptadecanoyloxy-2-[(Z)-octadec-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)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

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

The InChIKey is VYXRUNXZMIMTRG-KTZYYSKWSA-N. The full InChI is InChI=1S/C66H120O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-38-26-23-20-17-14-11-8-5-2/h22,25-26,29-30,32-33,38,63H,4-21,23-24,27-28,31,34-37,39-62H2,1-3H3/b25-22-,30-29-,33-32-,38-26-.

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

[3-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate has a molecular weight of 1009.68 g/mol, XLogP of 21.38, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is sourced from PubChem (CID 165312913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).