16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid

C42H74O4 — CID 134738229

About 16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid

16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid (PubChem CID 134738229) has the molecular formula C42H74O4 and a molecular weight of 643.05 g/mol. Its IUPAC name is 16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid.

Molecular Properties

• Compound Name: 16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
• PubChem CID: 134738229
• Molecular Formula: C42H74O4
• Molecular Weight: 643.05 g/mol
• Exact Mass: 642.56
• IUPAC Name: 16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CC)CCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C42H74O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-36-39-42(45)46-40(4-2)37-34-31-28-25-22-20-21-23-26-29-32-35-38-41(43)44/h8-9,11-12,14-15,17-18,40H,3-7,10,13,16,19-39H2,1-2H3,(H,43,44)/b9-8-,12-11-,15-14-,18-17-
• InChIKey: IJILBUJSBXYUTC-GKFVBPDJSA-N
• XLogP: 13.56
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.05
LogP ≤ 5	13.56
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 16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid?

The IUPAC name of 16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid (CID 134738229) is 16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid.

What is the SMILES notation for 16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid?

The canonical SMILES for 16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CC)CCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid?

The InChIKey is IJILBUJSBXYUTC-GKFVBPDJSA-N. The full InChI is InChI=1S/C42H74O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-36-39-42(45)46-40(4-2)37-34-31-28-25-22-20-21-23-26-29-32-35-38-41(43)44/h8-9,11-12,14-15,17-18,40H,3-7,10,13,16,19-39H2,1-2H3,(H,43,44)/b9-8-,12-11-,15-14-,18-17-.

What are the key properties of 16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid?

16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid has a molecular weight of 643.05 g/mol, XLogP of 13.56, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134738229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).