(10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid

C44H74O4 — CID 138117892

About (10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid

(10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid (PubChem CID 138117892) has the molecular formula C44H74O4 and a molecular weight of 667.07 g/mol. Its IUPAC name is (10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid.

Molecular Properties

• Compound Name: (10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid
• PubChem CID: 138117892
• Molecular Formula: C44H74O4
• Molecular Weight: 667.07 g/mol
• Exact Mass: 666.56
• IUPAC Name: (10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(/C=C\C/C=C\C/C=C\CCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C44H74O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-33-37-41-44(47)48-42(39-35-31-29-32-36-40-43(45)46)38-34-30-27-25-23-14-12-10-8-6-4-2/h11-14,16-17,19-20,25,27,34,38,42H,3-10,15,18,21-24,26,28-33,35-37,39-41H2,1-2H3,(H,45,46)/b13-11-,14-12-,17-16-,20-19-,27-25-,38-34-
• InChIKey: AGODJRPAXGVOPV-VPLULBEKSA-N
• XLogP: 13.89
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.07
LogP ≤ 5	13.89
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 (10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid?

The IUPAC name of (10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid (CID 138117892) is (10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid.

What is the SMILES notation for (10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid?

The canonical SMILES for (10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(/C=C\C/C=C\C/C=C\CCCCC)CCCCCCCC(=O)O.

What is the InChIKey of (10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid?

The InChIKey is AGODJRPAXGVOPV-VPLULBEKSA-N. The full InChI is InChI=1S/C44H74O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-33-37-41-44(47)48-42(39-35-31-29-32-36-40-43(45)46)38-34-30-27-25-23-14-12-10-8-6-4-2/h11-14,16-17,19-20,25,27,34,38,42H,3-10,15,18,21-24,26,28-33,35-37,39-41H2,1-2H3,(H,45,46)/b13-11-,14-12-,17-16-,20-19-,27-25-,38-34-.

What are the key properties of (10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid?

(10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid has a molecular weight of 667.07 g/mol, XLogP of 13.89, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid is sourced from PubChem (CID 138117892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).