[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate

C63H110O6 — CID 165205599

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate (PubChem CID 165205599) has the molecular formula C63H110O6 and a molecular weight of 963.57 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate
• PubChem CID: 165205599
• Molecular Formula: C63H110O6
• Molecular Weight: 963.57 g/mol
• Exact Mass: 962.83
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-39-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-38-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-23-20-17-14-11-8-5-2/h9,11-12,14,18,20-21,23,27-28,38,42,60H,4-8,10,13,15-17,19,22,24-26,29-37,39-41,43-59H2,1-3H3/b12-9-,14-11-,21-18-,23-20-,28-27-,42-38-
• InChIKey: DVAJMELQKISYAM-FHEMVFHFSA-N
• XLogP: 19.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.57
LogP ≤ 5	19.77
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate (CID 165205599) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate?

The InChIKey is DVAJMELQKISYAM-FHEMVFHFSA-N. The full InChI is InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-39-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-38-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-23-20-17-14-11-8-5-2/h9,11-12,14,18,20-21,23,27-28,38,42,60H,4-8,10,13,15-17,19,22,24-26,29-37,39-41,43-59H2,1-3H3/b12-9-,14-11-,21-18-,23-20-,28-27-,42-38-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate has a molecular weight of 963.57 g/mol, XLogP of 19.77, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octacos-17-enoate is sourced from PubChem (CID 165205599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).