17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid

C46H82O4 — CID 134755464

About 17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid

17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid (PubChem CID 134755464) has the molecular formula C46H82O4 and a molecular weight of 699.16 g/mol. Its IUPAC name is 17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid.

Molecular Properties

• Compound Name: 17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
• PubChem CID: 134755464
• Molecular Formula: C46H82O4
• Molecular Weight: 699.16 g/mol
• Exact Mass: 698.62
• IUPAC Name: 17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C46H82O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-39-43-46(49)50-44(40-36-6-4-2)41-37-33-30-27-24-21-20-22-25-28-31-34-38-42-45(47)48/h9-10,12-13,15-16,18-19,44H,3-8,11,14,17,20-43H2,1-2H3,(H,47,48)/b10-9-,13-12-,16-15-,19-18-
• InChIKey: OKKYASDTWHDMRU-SNPVRQPZSA-N
• XLogP: 15.12
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.16
LogP ≤ 5	15.12
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 17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid?

The IUPAC name of 17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid (CID 134755464) is 17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid.

What is the SMILES notation for 17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid?

The canonical SMILES for 17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid?

The InChIKey is OKKYASDTWHDMRU-SNPVRQPZSA-N. The full InChI is InChI=1S/C46H82O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-39-43-46(49)50-44(40-36-6-4-2)41-37-33-30-27-24-21-20-22-25-28-31-34-38-42-45(47)48/h9-10,12-13,15-16,18-19,44H,3-8,11,14,17,20-43H2,1-2H3,(H,47,48)/b10-9-,13-12-,16-15-,19-18-.

What are the key properties of 17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid?

17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid has a molecular weight of 699.16 g/mol, XLogP of 15.12, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid is sourced from PubChem (CID 134755464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).