[3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate

C57H106O6 — CID 165210225

About [3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate

[3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate (PubChem CID 165210225) has the molecular formula C57H106O6 and a molecular weight of 887.47 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
• PubChem CID: 165210225
• Molecular Formula: C57H106O6
• Molecular Weight: 887.47 g/mol
• Exact Mass: 886.80
• IUPAC Name: [3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h21,24-26,54H,4-20,22-23,27-53H2,1-3H3/b24-21-,26-25-
• InChIKey: FNTIMIABTDJKKH-BIDHIOHYSA-N
• XLogP: 18.32
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.47
LogP ≤ 5	18.32
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 [3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate (CID 165210225) is [3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate?

The InChIKey is FNTIMIABTDJKKH-BIDHIOHYSA-N. The full InChI is InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h21,24-26,54H,4-20,22-23,27-53H2,1-3H3/b24-21-,26-25-.

What are the key properties of [3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate?

[3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate has a molecular weight of 887.47 g/mol, XLogP of 18.32, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 165210225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).