2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid

C42H67NO5 — CID 164508706

About 2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid

2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid (PubChem CID 164508706) has the molecular formula C42H67NO5 and a molecular weight of 666.00 g/mol. Its IUPAC name is 2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid
• PubChem CID: 164508706
• Molecular Formula: C42H67NO5
• Molecular Weight: 666.00 g/mol
• Exact Mass: 665.50
• IUPAC Name: 2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(/C=C\CCCCCCCC)CCCCCCC(=O)NCC(=O)O
• InChI: InChI=1S/C42H67NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-33-37-42(47)48-39(34-30-26-24-12-10-8-6-4-2)35-31-28-29-32-36-40(44)43-38-41(45)46/h5,7,11,13,15-16,18-19,21-22,25,27,30,34,39H,3-4,6,8-10,12,14,17,20,23-24,26,28-29,31-33,35-38H2,1-2H3,(H,43,44)(H,45,46)/b7-5-,13-11-,16-15-,19-18-,22-21-,27-25-,34-30-
• InChIKey: ZWKZPHBYCXZCGQ-PCCCIWOKSA-N
• XLogP: 11.22
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.00
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid?

The IUPAC name of 2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid (CID 164508706) is 2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid?

The canonical SMILES for 2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(/C=C\CCCCCCCC)CCCCCCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid?

The InChIKey is ZWKZPHBYCXZCGQ-PCCCIWOKSA-N. The full InChI is InChI=1S/C42H67NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-33-37-42(47)48-39(34-30-26-24-12-10-8-6-4-2)35-31-28-29-32-36-40(44)43-38-41(45)46/h5,7,11,13,15-16,18-19,21-22,25,27,30,34,39H,3-4,6,8-10,12,14,17,20,23-24,26,28-29,31-33,35-38H2,1-2H3,(H,43,44)(H,45,46)/b7-5-,13-11-,16-15-,19-18-,22-21-,27-25-,34-30-.

What are the key properties of 2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid?

2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid has a molecular weight of 666.00 g/mol, XLogP of 11.22, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid is sourced from PubChem (CID 164508706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).