(13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid

C48H88O4 — CID 138176096

About (13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid

(13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid (PubChem CID 138176096) has the molecular formula C48H88O4 and a molecular weight of 729.23 g/mol. Its IUPAC name is (13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid.

Molecular Properties

• Compound Name: (13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid
• PubChem CID: 138176096
• Molecular Formula: C48H88O4
• Molecular Weight: 729.23 g/mol
• Exact Mass: 728.67
• IUPAC Name: (13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C48H88O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-45-48(51)52-46(43-39-35-33-36-40-44-47(49)50)42-38-34-31-29-27-14-12-10-8-6-4-2/h12,14,18-19,29,31,46H,3-11,13,15-17,20-28,30,32-45H2,1-2H3,(H,49,50)/b14-12-,19-18-,31-29-
• InChIKey: IFBRCJIAOXDBMS-IIWOUVMISA-N
• XLogP: 16.12
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 42
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.23
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid?

The IUPAC name of (13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid (CID 138176096) is (13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid.

What is the SMILES notation for (13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid?

The canonical SMILES for (13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid is CCCCC/C=C\C/C=C\CCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of (13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid?

The InChIKey is IFBRCJIAOXDBMS-IIWOUVMISA-N. The full InChI is InChI=1S/C48H88O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-45-48(51)52-46(43-39-35-33-36-40-44-47(49)50)42-38-34-31-29-27-14-12-10-8-6-4-2/h12,14,18-19,29,31,46H,3-11,13,15-17,20-28,30,32-45H2,1-2H3,(H,49,50)/b14-12-,19-18-,31-29-.

What are the key properties of (13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid?

(13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid has a molecular weight of 729.23 g/mol, XLogP of 16.12, 42 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid is sourced from PubChem (CID 138176096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).