[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate

C53H96O6 — CID 138139321

About [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate

[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate (PubChem CID 138139321) has the molecular formula C53H96O6 and a molecular weight of 829.34 g/mol. Its IUPAC name is [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate
• PubChem CID: 138139321
• Molecular Formula: C53H96O6
• Molecular Weight: 829.34 g/mol
• Exact Mass: 828.72
• IUPAC Name: [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate
• SMILES: CCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCCCC)COC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h27-29,32,38,41,50H,4-26,30-31,33-37,39-40,42-49H2,1-3H3/b28-27-,32-29-,41-38-
• InChIKey: CVCSCJMAJAMQHS-XKEMWPEESA-N
• XLogP: 16.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.34
LogP ≤ 5	16.54
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-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate?

The IUPAC name of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate (CID 138139321) is [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate.

What is the SMILES notation for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate?

The canonical SMILES for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate is CCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCCCC)COC(=O)CCCCCCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate?

The InChIKey is CVCSCJMAJAMQHS-XKEMWPEESA-N. The full InChI is InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h27-29,32,38,41,50H,4-26,30-31,33-37,39-40,42-49H2,1-3H3/b28-27-,32-29-,41-38-.

What are the key properties of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate?

[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate has a molecular weight of 829.34 g/mol, XLogP of 16.54, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate is sourced from PubChem (CID 138139321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).