(7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid

C33H54O4 — CID 138267232

About (7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid

(7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid (PubChem CID 138267232) has the molecular formula C33H54O4 and a molecular weight of 514.79 g/mol. Its IUPAC name is (7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid.

Molecular Properties

• Compound Name: (7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid
• PubChem CID: 138267232
• Molecular Formula: C33H54O4
• Molecular Weight: 514.79 g/mol
• Exact Mass: 514.40
• IUPAC Name: (7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(CCCCC(=O)O)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C33H54O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-27-31(28-25-26-29-32(34)35)37-33(36)30-24-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,23,27,31H,3-4,6,8-10,12,14,17,20-22,24-26,28-30H2,1-2H3,(H,34,35)/b7-5-,13-11-,16-15-,19-18-,27-23-
• InChIKey: TVFKJFQUTPSQCX-NKZJMBNKSA-N
• XLogP: 9.83
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.79
LogP ≤ 5	9.83
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 (7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid?

The IUPAC name of (7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid (CID 138267232) is (7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid.

What is the SMILES notation for (7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid?

The canonical SMILES for (7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(CCCCC(=O)O)OC(=O)CCCCCCCCCC.

What is the InChIKey of (7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid?

The InChIKey is TVFKJFQUTPSQCX-NKZJMBNKSA-N. The full InChI is InChI=1S/C33H54O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-27-31(28-25-26-29-32(34)35)37-33(36)30-24-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,23,27,31H,3-4,6,8-10,12,14,17,20-22,24-26,28-30H2,1-2H3,(H,34,35)/b7-5-,13-11-,16-15-,19-18-,27-23-.

What are the key properties of (7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid?

(7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid has a molecular weight of 514.79 g/mol, XLogP of 9.83, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid is sourced from PubChem (CID 138267232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).