(16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid

C47H85NO3 — CID 174995877

About (16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid

(16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid (PubChem CID 174995877) has the molecular formula C47H85NO3 and a molecular weight of 712.20 g/mol. Its IUPAC name is (16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid.

Molecular Properties

• Compound Name: (16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid
• PubChem CID: 174995877
• Molecular Formula: C47H85NO3
• Molecular Weight: 712.20 g/mol
• Exact Mass: 711.65
• IUPAC Name: (16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCC(C(=O)O)N1CCCC1
• InChI: InChI=1S/C47H85NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-40-47(51,42-36-33-39-45(46(49)50)48-43-37-38-44-48)41-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45,51H,3-10,15-16,21-44H2,1-2H3,(H,49,50)/b13-11-,14-12-,19-17-,20-18-
• InChIKey: ZZWLMCJUGHIYFI-MAZCIEHSSA-N
• XLogP: 14.23
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.20
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	2
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 (16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid?

The IUPAC name of (16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid (CID 174995877) is (16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid.

What is the SMILES notation for (16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid?

The canonical SMILES for (16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCC(C(=O)O)N1CCCC1.

What is the InChIKey of (16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid?

The InChIKey is ZZWLMCJUGHIYFI-MAZCIEHSSA-N. The full InChI is InChI=1S/C47H85NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-40-47(51,42-36-33-39-45(46(49)50)48-43-37-38-44-48)41-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45,51H,3-10,15-16,21-44H2,1-2H3,(H,49,50)/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of (16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid?

(16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid has a molecular weight of 712.20 g/mol, XLogP of 14.23, 37 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid is sourced from PubChem (CID 174995877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).