[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C56H96O6 — CID 165205317

About [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 165205317) has the molecular formula C56H96O6 and a molecular weight of 865.38 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 165205317
• Molecular Formula: C56H96O6
• Molecular Weight: 865.38 g/mol
• Exact Mass: 864.72
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2/h11,14,16,18-21,23,25-26,28-29,53H,4-10,12-13,15,17,22,24,27,30-52H2,1-3H3/b14-11-,19-16-,21-18-,23-20-,26-25-,29-28-
• InChIKey: DTUCIVBTEIZMDA-WKDJUGFPSA-N
• XLogP: 17.03
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.38
LogP ≤ 5	17.03
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 165205317) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is DTUCIVBTEIZMDA-WKDJUGFPSA-N. The full InChI is InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2/h11,14,16,18-21,23,25-26,28-29,53H,4-10,12-13,15,17,22,24,27,30-52H2,1-3H3/b14-11-,19-16-,21-18-,23-20-,26-25-,29-28-.

What are the key properties of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 865.38 g/mol, XLogP of 17.03, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 165205317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).