[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-triacont-19-enoate

C65H114O6 — CID 165263002

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-triacont-19-enoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-triacont-19-enoate (PubChem CID 165263002) has the molecular formula C65H114O6 and a molecular weight of 991.62 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)-triacont-19-enoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-triacont-19-enoate
• PubChem CID: 165263002
• Molecular Formula: C65H114O6
• Molecular Weight: 991.62 g/mol
• Exact Mass: 990.86
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-triacont-19-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)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-40-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-23-20-17-14-11-8-5-2/h9,11-12,14,18,20-21,23,27-28,40,44,62H,4-8,10,13,15-17,19,22,24-26,29-39,41-43,45-61H2,1-3H3/b12-9-,14-11-,21-18-,23-20-,28-27-,44-40-
• InChIKey: NPHDKVVYIKDDGK-GWOWTTNRSA-N
• XLogP: 20.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.62
LogP ≤ 5	20.55
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-triacont-19-enoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-triacont-19-enoate (CID 165263002) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-triacont-19-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)-triacont-19-enoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-triacont-19-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)CCCCCCCCCCCCCCCCC/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)-triacont-19-enoate?

The InChIKey is NPHDKVVYIKDDGK-GWOWTTNRSA-N. The full InChI is InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-40-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-23-20-17-14-11-8-5-2/h9,11-12,14,18,20-21,23,27-28,40,44,62H,4-8,10,13,15-17,19,22,24-26,29-39,41-43,45-61H2,1-3H3/b12-9-,14-11-,21-18-,23-20-,28-27-,44-40-.

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)-triacont-19-enoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-triacont-19-enoate has a molecular weight of 991.62 g/mol, XLogP of 20.55, 55 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)-triacont-19-enoate is sourced from PubChem (CID 165263002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).