4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid

C40H68O4 — CID 134754511

About 4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid

4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid (PubChem CID 134754511) has the molecular formula C40H68O4 and a molecular weight of 612.98 g/mol. Its IUPAC name is 4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid.

Molecular Properties

• Compound Name: 4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid
• PubChem CID: 134754511
• Molecular Formula: C40H68O4
• Molecular Weight: 612.98 g/mol
• Exact Mass: 612.51
• IUPAC Name: 4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCC)CCC(=O)O
• InChI: InChI=1S/C40H68O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(43)44-38(36-37-39(41)42)34-32-30-28-26-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,38H,3-4,6,8-10,12,14-15,18,21,24-37H2,1-2H3,(H,41,42)/b7-5-,13-11-,17-16-,20-19-,23-22-
• InChIKey: OBSJGSXOYXOXJC-YOJOTYGRSA-N
• XLogP: 12.56
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.98
LogP ≤ 5	12.56
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 4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid?

The IUPAC name of 4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid (CID 134754511) is 4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid.

What is the SMILES notation for 4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid?

The canonical SMILES for 4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCC)CCC(=O)O.

What is the InChIKey of 4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid?

The InChIKey is OBSJGSXOYXOXJC-YOJOTYGRSA-N. The full InChI is InChI=1S/C40H68O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(43)44-38(36-37-39(41)42)34-32-30-28-26-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,38H,3-4,6,8-10,12,14-15,18,21,24-37H2,1-2H3,(H,41,42)/b7-5-,13-11-,17-16-,20-19-,23-22-.

What are the key properties of 4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid?

4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid has a molecular weight of 612.98 g/mol, XLogP of 12.56, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134754511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).