11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid

C35H60O4 — CID 134752461

About 11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid

11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid (PubChem CID 134752461) has the molecular formula C35H60O4 and a molecular weight of 544.86 g/mol. Its IUPAC name is 11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid.

Molecular Properties

• Compound Name: 11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid
• PubChem CID: 134752461
• Molecular Formula: C35H60O4
• Molecular Weight: 544.86 g/mol
• Exact Mass: 544.45
• IUPAC Name: 11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCC)CCCCCCCCCC(=O)O
• InChI: InChI=1S/C35H60O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-32-35(38)39-33(29-6-4-2)30-26-23-20-19-21-24-27-31-34(36)37/h9-10,12-13,15-16,18,22,33H,3-8,11,14,17,19-21,23-32H2,1-2H3,(H,36,37)/b10-9-,13-12-,16-15-,22-18-
• InChIKey: NIWMGUOAJJBEDS-JIQQHLSFSA-N
• XLogP: 10.83
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 28
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.86
LogP ≤ 5	10.83
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 11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid?

The IUPAC name of 11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid (CID 134752461) is 11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid.

What is the SMILES notation for 11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid?

The canonical SMILES for 11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCC)CCCCCCCCCC(=O)O.

What is the InChIKey of 11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid?

The InChIKey is NIWMGUOAJJBEDS-JIQQHLSFSA-N. The full InChI is InChI=1S/C35H60O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-32-35(38)39-33(29-6-4-2)30-26-23-20-19-21-24-27-31-34(36)37/h9-10,12-13,15-16,18,22,33H,3-8,11,14,17,19-21,23-32H2,1-2H3,(H,36,37)/b10-9-,13-12-,16-15-,22-18-.

What are the key properties of 11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid?

11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid has a molecular weight of 544.86 g/mol, XLogP of 10.83, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid is sourced from PubChem (CID 134752461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).