3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid

C25H36N4O5S — CID 23036918

About 3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid

3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid (PubChem CID 23036918) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is 3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid
• PubChem CID: 23036918
• Molecular Formula: C25H36N4O5S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.24
• IUPAC Name: 3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid
• SMILES: CCCCCCCCC/C=C/C=C/C(C(O)c1cccc(-c2nn[nH]n2)c1)S(=O)(=O)CCC(=O)O
• InChI: InChI=1S/C25H36N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(35(33,34)18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/b11-10+,16-12+
• InChIKey: HTEIAMFASJLCEB-NJLIKGMNSA-N
• XLogP: 4.41
• TPSA: 146.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid?

The IUPAC name of 3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid (CID 23036918) is 3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid.

What is the SMILES notation for 3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid?

The canonical SMILES for 3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid is CCCCCCCCC/C=C/C=C/C(C(O)c1cccc(-c2nn[nH]n2)c1)S(=O)(=O)CCC(=O)O.

What is the InChIKey of 3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid?

The InChIKey is HTEIAMFASJLCEB-NJLIKGMNSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(35(33,34)18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/b11-10+,16-12+.

What are the key properties of 3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid?

3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid has a molecular weight of 504.65 g/mol, XLogP of 4.41, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 23036918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).