11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid

C38H64O4 — CID 134785605

About 11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid

11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid (PubChem CID 134785605) has the molecular formula C38H64O4 and a molecular weight of 584.93 g/mol. Its IUPAC name is 11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid.

Molecular Properties

• Compound Name: 11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid
• PubChem CID: 134785605
• Molecular Formula: C38H64O4
• Molecular Weight: 584.93 g/mol
• Exact Mass: 584.48
• IUPAC Name: 11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCC)CCCCCCCCCC(=O)O
• InChI: InChI=1S/C38H64O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-35-38(41)42-36(32-4-2)33-29-26-23-22-24-27-30-34-37(39)40/h5-6,8-9,11-12,14-15,17-18,36H,3-4,7,10,13,16,19-35H2,1-2H3,(H,39,40)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: ZURITICDFNNFRE-AAQCHOMXSA-N
• XLogP: 11.78
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 30
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.93
LogP ≤ 5	11.78
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 11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid?

The IUPAC name of 11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid (CID 134785605) is 11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid.

What is the SMILES notation for 11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid?

The canonical SMILES for 11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCC)CCCCCCCCCC(=O)O.

What is the InChIKey of 11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid?

The InChIKey is ZURITICDFNNFRE-AAQCHOMXSA-N. The full InChI is InChI=1S/C38H64O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-35-38(41)42-36(32-4-2)33-29-26-23-22-24-27-30-34-37(39)40/h5-6,8-9,11-12,14-15,17-18,36H,3-4,7,10,13,16,19-35H2,1-2H3,(H,39,40)/b6-5-,9-8-,12-11-,15-14-,18-17-.

What are the key properties of 11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid?

11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid has a molecular weight of 584.93 g/mol, XLogP of 11.78, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid is sourced from PubChem (CID 134785605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).