13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid

C40H66O4 — CID 134777500

About 13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid

13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid (PubChem CID 134777500) has the molecular formula C40H66O4 and a molecular weight of 610.96 g/mol. Its IUPAC name is 13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid.

Molecular Properties

• Compound Name: 13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid
• PubChem CID: 134777500
• Molecular Formula: C40H66O4
• Molecular Weight: 610.96 g/mol
• Exact Mass: 610.50
• IUPAC Name: 13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCC)CCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C40H66O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-37-40(43)44-38(34-4-2)35-31-28-25-22-21-23-26-29-32-36-39(41)42/h5-6,8-9,11-12,14-15,17-18,20,24,38H,3-4,7,10,13,16,19,21-23,25-37H2,1-2H3,(H,41,42)/b6-5-,9-8-,12-11-,15-14-,18-17-,24-20-
• InChIKey: WXNVQDXHQFCVDJ-ARIJMPHFSA-N
• XLogP: 12.33
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.96
LogP ≤ 5	12.33
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 13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid?

The IUPAC name of 13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid (CID 134777500) is 13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid.

What is the SMILES notation for 13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid?

The canonical SMILES for 13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCC)CCCCCCCCCCCC(=O)O.

What is the InChIKey of 13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid?

The InChIKey is WXNVQDXHQFCVDJ-ARIJMPHFSA-N. The full InChI is InChI=1S/C40H66O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-37-40(43)44-38(34-4-2)35-31-28-25-22-21-23-26-29-32-36-39(41)42/h5-6,8-9,11-12,14-15,17-18,20,24,38H,3-4,7,10,13,16,19,21-23,25-37H2,1-2H3,(H,41,42)/b6-5-,9-8-,12-11-,15-14-,18-17-,24-20-.

What are the key properties of 13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid?

13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid has a molecular weight of 610.96 g/mol, XLogP of 12.33, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134777500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).