[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate

C52H94O6 — CID 165284183

About [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate (PubChem CID 165284183) has the molecular formula C52H94O6 and a molecular weight of 815.32 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 165284183
• Molecular Formula: C52H94O6
• Molecular Weight: 815.32 g/mol
• Exact Mass: 814.71
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C52H94O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h11,14,20,23,25-26,49H,4-10,12-13,15-19,21-22,24,27-48H2,1-3H3/b14-11-,23-20-,26-25-
• InChIKey: QVMWQFWKFSEPBL-WZNUPAHXSA-N
• XLogP: 16.15
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.32
LogP ≤ 5	16.15
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-pentadecanoyloxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate (CID 165284183) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate?

The InChIKey is QVMWQFWKFSEPBL-WZNUPAHXSA-N. The full InChI is InChI=1S/C52H94O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h11,14,20,23,25-26,49H,4-10,12-13,15-19,21-22,24,27-48H2,1-3H3/b14-11-,23-20-,26-25-.

What are the key properties of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate?

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate has a molecular weight of 815.32 g/mol, XLogP of 16.15, 45 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-pentadecanoyloxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 165284183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).