(15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid

C52H94O4 — CID 138126695

About (15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid

(15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid (PubChem CID 138126695) has the molecular formula C52H94O4 and a molecular weight of 783.32 g/mol. Its IUPAC name is (15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid.

Molecular Properties

• Compound Name: (15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid
• PubChem CID: 138126695
• Molecular Formula: C52H94O4
• Molecular Weight: 783.32 g/mol
• Exact Mass: 782.72
• IUPAC Name: (15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(CCCCC/C=C\C/C=C\CCCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C52H94O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-49-52(55)56-50(47-43-39-37-40-44-48-51(53)54)46-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h15-18,20-21,29,31,50H,3-14,19,22-28,30,32-49H2,1-2H3,(H,53,54)/b17-15-,18-16-,21-20-,31-29-
• InChIKey: BHXVDLZLYXURDB-UNCCSCKZSA-N
• XLogP: 17.46
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 45
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.32
LogP ≤ 5	17.46
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 (15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid?

The IUPAC name of (15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid (CID 138126695) is (15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid.

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

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

What is the InChIKey of (15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid?

The InChIKey is BHXVDLZLYXURDB-UNCCSCKZSA-N. The full InChI is InChI=1S/C52H94O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-49-52(55)56-50(47-43-39-37-40-44-48-51(53)54)46-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h15-18,20-21,29,31,50H,3-14,19,22-28,30,32-49H2,1-2H3,(H,53,54)/b17-15-,18-16-,21-20-,31-29-.

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

(15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid has a molecular weight of 783.32 g/mol, XLogP of 17.46, 45 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid is sourced from PubChem (CID 138126695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).