14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid

C35H58O4 — CID 134748574

About 14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid

14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid (PubChem CID 134748574) has the molecular formula C35H58O4 and a molecular weight of 542.85 g/mol. Its IUPAC name is 14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid.

Molecular Properties

• Compound Name: 14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid
• PubChem CID: 134748574
• Molecular Formula: C35H58O4
• Molecular Weight: 542.85 g/mol
• Exact Mass: 542.43
• IUPAC Name: 14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)CCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C35H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-32-35(38)39-33(2)30-27-24-21-18-16-17-19-22-25-28-31-34(36)37/h4-5,7-8,10-11,13-14,20,23,33H,3,6,9,12,15-19,21-22,24-32H2,1-2H3,(H,36,37)/b5-4-,8-7-,11-10-,14-13-,23-20-
• InChIKey: LZCLRIZTRVORST-DQCGYGQDSA-N
• XLogP: 10.61
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.85
LogP ≤ 5	10.61
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 14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid?

The IUPAC name of 14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid (CID 134748574) is 14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid.

What is the SMILES notation for 14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid?

The canonical SMILES for 14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)CCCCCCCCCCCCC(=O)O.

What is the InChIKey of 14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid?

The InChIKey is LZCLRIZTRVORST-DQCGYGQDSA-N. The full InChI is InChI=1S/C35H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-32-35(38)39-33(2)30-27-24-21-18-16-17-19-22-25-28-31-34(36)37/h4-5,7-8,10-11,13-14,20,23,33H,3,6,9,12,15-19,21-22,24-32H2,1-2H3,(H,36,37)/b5-4-,8-7-,11-10-,14-13-,23-20-.

What are the key properties of 14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid?

14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid has a molecular weight of 542.85 g/mol, XLogP of 10.61, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid is sourced from PubChem (CID 134748574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).