6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid

C35H60O4 — CID 134737222

About 6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid

6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid (PubChem CID 134737222) has the molecular formula C35H60O4 and a molecular weight of 544.86 g/mol. Its IUPAC name is 6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid
• PubChem CID: 134737222
• Molecular Formula: C35H60O4
• Molecular Weight: 544.86 g/mol
• Exact Mass: 544.45
• IUPAC Name: 6-[(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(CCCCCCCCC)CCCCC(=O)O
• InChI: InChI=1S/C35H60O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-32-35(38)39-33(30-27-28-31-34(36)37)29-25-23-21-10-8-6-4-2/h11-12,14-15,17-18,20,22,33H,3-10,13,16,19,21,23-32H2,1-2H3,(H,36,37)/b12-11-,15-14-,18-17-,22-20-
• InChIKey: IADQJAQXWXHJKB-METKLPNVSA-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 6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid?

The IUPAC name of 6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid (CID 134737222) is 6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid.

What is the SMILES notation for 6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid?

The canonical SMILES for 6-[(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(CCCCCCCCC)CCCCC(=O)O.

What is the InChIKey of 6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid?

The InChIKey is IADQJAQXWXHJKB-METKLPNVSA-N. The full InChI is InChI=1S/C35H60O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-32-35(38)39-33(30-27-28-31-34(36)37)29-25-23-21-10-8-6-4-2/h11-12,14-15,17-18,20,22,33H,3-10,13,16,19,21,23-32H2,1-2H3,(H,36,37)/b12-11-,15-14-,18-17-,22-20-.

What are the key properties of 6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid?

6-[(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 6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid is sourced from PubChem (CID 134737222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).