2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate

C40H69NO3 — CID 71768152

About 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate

2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate (PubChem CID 71768152) has the molecular formula C40H69NO3 and a molecular weight of 612.00 g/mol. Its IUPAC name is 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate
• PubChem CID: 71768152
• Molecular Formula: C40H69NO3
• Molecular Weight: 612.00 g/mol
• Exact Mass: 611.53
• IUPAC Name: 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C40H69NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(42)41-37-38-44-40(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,41,42)/b13-11-,19-17-,21-18-,23-22-,29-27-
• InChIKey: IYVTXYPWJWVMDY-JNDMHECXSA-N
• XLogP: 11.83
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.00
LogP ≤ 5	11.83
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 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate?

The IUPAC name of 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate (CID 71768152) is 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate.

What is the SMILES notation for 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate?

The canonical SMILES for 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate?

The InChIKey is IYVTXYPWJWVMDY-JNDMHECXSA-N. The full InChI is InChI=1S/C40H69NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(42)41-37-38-44-40(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,41,42)/b13-11-,19-17-,21-18-,23-22-,29-27-.

What are the key properties of 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate?

2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 612.00 g/mol, XLogP of 11.83, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 71768152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).