2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid

C44H77NO5 — CID 164508848

About 2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid

2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid (PubChem CID 164508848) has the molecular formula C44H77NO5 and a molecular weight of 700.10 g/mol. Its IUPAC name is 2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid
• PubChem CID: 164508848
• Molecular Formula: C44H77NO5
• Molecular Weight: 700.10 g/mol
• Exact Mass: 699.58
• IUPAC Name: 2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)NCC(=O)O
• InChI: InChI=1S/C44H77NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-35-39-44(49)50-41(36-32-28-25-10-8-6-4-2)37-33-29-27-30-34-38-42(46)45-40-43(47)48/h5,7,11-12,14-15,17-18,41H,3-4,6,8-10,13,16,19-40H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,12-11-,15-14-,18-17-
• InChIKey: ZWSIHHKPOUSVKJ-XWVIRPHISA-N
• XLogP: 12.68
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.10
LogP ≤ 5	12.68
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-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid?

The IUPAC name of 2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid (CID 164508848) is 2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid.

What is the SMILES notation for 2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid?

The canonical SMILES for 2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)NCC(=O)O.

What is the InChIKey of 2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid?

The InChIKey is ZWSIHHKPOUSVKJ-XWVIRPHISA-N. The full InChI is InChI=1S/C44H77NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-35-39-44(49)50-41(36-32-28-25-10-8-6-4-2)37-33-29-27-30-34-38-42(46)45-40-43(47)48/h5,7,11-12,14-15,17-18,41H,3-4,6,8-10,13,16,19-40H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,12-11-,15-14-,18-17-.

What are the key properties of 2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid?

2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid has a molecular weight of 700.10 g/mol, XLogP of 12.68, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid is sourced from PubChem (CID 164508848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).