(Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid

C38H66O4 — CID 138121738

About (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid

(Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid (PubChem CID 138121738) has the molecular formula C38H66O4 and a molecular weight of 586.94 g/mol. Its IUPAC name is (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid.

Molecular Properties

• Compound Name: (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid
• PubChem CID: 138121738
• Molecular Formula: C38H66O4
• Molecular Weight: 586.94 g/mol
• Exact Mass: 586.50
• IUPAC Name: (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C38H66O4/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-35-38(41)42-36(33-29-25-23-26-30-34-37(39)40)32-28-24-21-19-17-14-12-10-8-6-4-2/h5,7,11,13,16,18-19,21,36H,3-4,6,8-10,12,14-15,17,20,22-35H2,1-2H3,(H,39,40)/b7-5-,13-11-,18-16-,21-19-
• InChIKey: ASQGCFBLMDJNFQ-JWTSDDCBSA-N
• XLogP: 12.00
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.94
LogP ≤ 5	12.00
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid?

The IUPAC name of (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid (CID 138121738) is (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid.

What is the SMILES notation for (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid?

The canonical SMILES for (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)O.

What is the InChIKey of (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid?

The InChIKey is ASQGCFBLMDJNFQ-JWTSDDCBSA-N. The full InChI is InChI=1S/C38H66O4/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-35-38(41)42-36(33-29-25-23-26-30-34-37(39)40)32-28-24-21-19-17-14-12-10-8-6-4-2/h5,7,11,13,16,18-19,21,36H,3-4,6,8-10,12,14-15,17,20,22-35H2,1-2H3,(H,39,40)/b7-5-,13-11-,18-16-,21-19-.

What are the key properties of (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid?

(Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid has a molecular weight of 586.94 g/mol, XLogP of 12.00, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid is sourced from PubChem (CID 138121738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).