[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate

C63H114O6 — CID 131760765

About [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate (PubChem CID 131760765) has the molecular formula C63H114O6 and a molecular weight of 967.60 g/mol. Its IUPAC name is [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
• PubChem CID: 131760765
• Molecular Formula: C63H114O6
• Molecular Weight: 967.60 g/mol
• Exact Mass: 966.86
• IUPAC Name: [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h18,21,25-28,34-35,60H,4-17,19-20,22-24,29-33,36-59H2,1-3H3/b21-18-,28-25-,34-26-,35-27-/t60-/m0/s1
• InChIKey: DSSFNWQQTMLKJD-FPVJMDJPSA-N
• XLogP: 20.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.60
LogP ≤ 5	20.21
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 [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate (CID 131760765) is [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate?

The InChIKey is DSSFNWQQTMLKJD-FPVJMDJPSA-N. The full InChI is InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h18,21,25-28,34-35,60H,4-17,19-20,22-24,29-33,36-59H2,1-3H3/b21-18-,28-25-,34-26-,35-27-/t60-/m0/s1.

What are the key properties of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate?

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate has a molecular weight of 967.60 g/mol, XLogP of 20.21, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131760765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).