7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid

C36H60O4 — CID 134729459

About 7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid

7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid (PubChem CID 134729459) has the molecular formula C36H60O4 and a molecular weight of 556.87 g/mol. Its IUPAC name is 7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid.

Molecular Properties

• Compound Name: 7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid
• PubChem CID: 134729459
• Molecular Formula: C36H60O4
• Molecular Weight: 556.87 g/mol
• Exact Mass: 556.45
• IUPAC Name: 7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCCCCCCC)CCCCCC(=O)O
• InChI: InChI=1S/C36H60O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-29-33-36(39)40-34(31-27-25-28-32-35(37)38)30-26-23-21-10-8-6-4-2/h5,7,11-12,14-15,17-18,20,22,34H,3-4,6,8-10,13,16,19,21,23-33H2,1-2H3,(H,37,38)/b7-5-,12-11-,15-14-,18-17-,22-20-
• InChIKey: FGYZSDFIZIEMOP-YJXIRHGTSA-N
• XLogP: 11.00
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 28
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.87
LogP ≤ 5	11.00
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 7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid?

The IUPAC name of 7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid (CID 134729459) is 7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid.

What is the SMILES notation for 7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid?

The canonical SMILES for 7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCCCCCCC)CCCCCC(=O)O.

What is the InChIKey of 7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid?

The InChIKey is FGYZSDFIZIEMOP-YJXIRHGTSA-N. The full InChI is InChI=1S/C36H60O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-29-33-36(39)40-34(31-27-25-28-32-35(37)38)30-26-23-21-10-8-6-4-2/h5,7,11-12,14-15,17-18,20,22,34H,3-4,6,8-10,13,16,19,21,23-33H2,1-2H3,(H,37,38)/b7-5-,12-11-,15-14-,18-17-,22-20-.

What are the key properties of 7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid?

7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid has a molecular weight of 556.87 g/mol, XLogP of 11.00, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134729459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).