(Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid

C48H88O4 — CID 138238182

About (Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid

(Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid (PubChem CID 138238182) has the molecular formula C48H88O4 and a molecular weight of 729.23 g/mol. Its IUPAC name is (Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid.

Molecular Properties

• Compound Name: (Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid
• PubChem CID: 138238182
• Molecular Formula: C48H88O4
• Molecular Weight: 729.23 g/mol
• Exact Mass: 728.67
• IUPAC Name: (Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)O
• 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/h15-16,18-19,29,31,46H,3-14,17,20-28,30,32-45H2,1-2H3,(H,49,50)/b16-15-,19-18-,31-29-
• InChIKey: PPZNVKULSYNRTR-FDIGTGLSSA-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 (Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid?

The IUPAC name of (Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid (CID 138238182) is (Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid.

What is the SMILES notation for (Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid?

The canonical SMILES for (Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)O.

What is the InChIKey of (Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid?

The InChIKey is PPZNVKULSYNRTR-FDIGTGLSSA-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/h15-16,18-19,29,31,46H,3-14,17,20-28,30,32-45H2,1-2H3,(H,49,50)/b16-15-,19-18-,31-29-.

What are the key properties of (Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid?

(Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic 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 (Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid is sourced from PubChem (CID 138238182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).