[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate

C35H49NO5 — CID 121307788

About [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate

[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate (PubChem CID 121307788) has the molecular formula C35H49NO5 and a molecular weight of 563.78 g/mol. Its IUPAC name is [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate.

Molecular Properties

• Compound Name: [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate
• PubChem CID: 121307788
• Molecular Formula: C35H49NO5
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.36
• IUPAC Name: [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(=O)c1cc(NC(=O)CCCCCCC)ccc1O
• InChI: InChI=1S/C35H49NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-34(39)41-35(40)31-29-30(27-28-32(31)37)36-33(38)25-23-21-8-6-4-2/h5,7,10-11,13-14,16-17,19-20,27-29,37H,3-4,6,8-9,12,15,18,21-26H2,1-2H3,(H,36,38)/b7-5-,11-10-,14-13-,17-16-,20-19-
• InChIKey: ZAFBATGJXBCLEH-GJCLIZKUSA-N
• XLogP: 9.30
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate?

The IUPAC name of [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate (CID 121307788) is [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate.

What is the SMILES notation for [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate?

The canonical SMILES for [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(=O)c1cc(NC(=O)CCCCCCC)ccc1O.

What is the InChIKey of [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate?

The InChIKey is ZAFBATGJXBCLEH-GJCLIZKUSA-N. The full InChI is InChI=1S/C35H49NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-34(39)41-35(40)31-29-30(27-28-32(31)37)36-33(38)25-23-21-8-6-4-2/h5,7,10-11,13-14,16-17,19-20,27-29,37H,3-4,6,8-9,12,15,18,21-26H2,1-2H3,(H,36,38)/b7-5-,11-10-,14-13-,17-16-,20-19-.

What are the key properties of [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate?

[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate has a molecular weight of 563.78 g/mol, XLogP of 9.30, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate is sourced from PubChem (CID 121307788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).