2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C38H65NO3 — CID 139440442

About 2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 139440442) has the molecular formula C38H65NO3 and a molecular weight of 583.94 g/mol. Its IUPAC name is 2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: 2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 139440442
• Molecular Formula: C38H65NO3
• Molecular Weight: 583.94 g/mol
• Exact Mass: 583.50
• IUPAC Name: 2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCNC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H65NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)42-36-35-39-37(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,26,28H,3-4,6,8-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,39,40)/b7-5-,13-11-,18-17-,22-20-,28-26-
• InChIKey: JQPRGMXKDJSMLS-LPHKCNJWSA-N
• XLogP: 11.05
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 30
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.94
LogP ≤ 5	11.05
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 2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of 2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 139440442) is 2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for 2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for 2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCNC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is JQPRGMXKDJSMLS-LPHKCNJWSA-N. The full InChI is InChI=1S/C38H65NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)42-36-35-39-37(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,26,28H,3-4,6,8-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,39,40)/b7-5-,13-11-,18-17-,22-20-,28-26-.

What are the key properties of 2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 583.94 g/mol, XLogP of 11.05, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 139440442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).