(13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid

C44H78O4 — CID 138124734

About (13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid

(13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid (PubChem CID 138124734) has the molecular formula C44H78O4 and a molecular weight of 671.10 g/mol. Its IUPAC name is (13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid.

Molecular Properties

• Compound Name: (13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid
• PubChem CID: 138124734
• Molecular Formula: C44H78O4
• Molecular Weight: 671.10 g/mol
• Exact Mass: 670.59
• IUPAC Name: (13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCC/C=C\C/C=C\CCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C44H78O4/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/h11-14,16-17,25,27,42H,3-10,15,18-24,26,28-41H2,1-2H3,(H,45,46)/b13-11-,14-12-,17-16-,27-25-
• InChIKey: BBVWZWJYLBTPQV-YCIMITIPSA-N
• XLogP: 14.34
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 37
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.10
LogP ≤ 5	14.34
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-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid?

The IUPAC name of (13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid (CID 138124734) is (13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid.

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

The canonical SMILES for (13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCC/C=C\C/C=C\CCCCC)CCCCCCCC(=O)O.

What is the InChIKey of (13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid?

The InChIKey is BBVWZWJYLBTPQV-YCIMITIPSA-N. The full InChI is InChI=1S/C44H78O4/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/h11-14,16-17,25,27,42H,3-10,15,18-24,26,28-41H2,1-2H3,(H,45,46)/b13-11-,14-12-,17-16-,27-25-.

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

(13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid has a molecular weight of 671.10 g/mol, XLogP of 14.34, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid is sourced from PubChem (CID 138124734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).