[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate

C63H116O6 — CID 138138046

About [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate

[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138138046) has the molecular formula C63H116O6 and a molecular weight of 969.61 g/mol. Its IUPAC name is [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138138046
• Molecular Formula: C63H116O6
• Molecular Weight: 969.61 g/mol
• Exact Mass: 968.88
• IUPAC Name: [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h30,32-33,36-37,40,60H,4-29,31,34-35,38-39,41-59H2,1-3H3/b32-30-,36-33-,40-37-
• InChIKey: CRDLVNCMCGQRKQ-YWDXLCOESA-N
• XLogP: 20.44
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.61
LogP ≤ 5	20.44
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-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate (CID 138138046) is [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate is CCCCCCCCC/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is CRDLVNCMCGQRKQ-YWDXLCOESA-N. The full InChI is InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h30,32-33,36-37,40,60H,4-29,31,34-35,38-39,41-59H2,1-3H3/b32-30-,36-33-,40-37-.

What are the key properties of [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate?

[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 969.61 g/mol, XLogP of 20.44, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138138046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).