3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid

C20H25N3O3 — CID 53324915

IUPAC3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid
SMILESCC(C)=CCC/C(C)=C/COCc1cn(-c2cccc(C(=O)O)c2)nn1
InChIInChI=1S/C20H25N3O3/c1-15(2)6-4-7-16(3)10-11-26-14-18-13-23(22-21-18)19-9-5-8-17(12-19)20(24)25/h5-6,8-10,12-13H,4,7,11,14H2,1-3H3,(H,24,25)/b16-10+
InChIKeyAYCBPVMMAFBCTE-MHWRWJLKSA-N
MW355.44 g/mol
LogP4.17
Rot. Bonds9

About 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid

3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid (PubChem CID 53324915) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid
PubChem CID53324915
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid
SMILESCC(C)=CCC/C(C)=C/COCc1cn(-c2cccc(C(=O)O)c2)nn1
InChIInChI=1S/C20H25N3O3/c1-15(2)6-4-7-16(3)10-11-26-14-18-13-23(22-21-18)19-9-5-8-17(12-19)20(24)25/h5-6,8-10,12-13H,4,7,11,14H2,1-3H3,(H,24,25)/b16-10+
InChIKeyAYCBPVMMAFBCTE-MHWRWJLKSA-N
XLogP4.17
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid (CID 53324915) is 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid is CC(C)=CCC/C(C)=C/COCc1cn(-c2cccc(C(=O)O)c2)nn1.
What is the InChIKey of 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid?
The InChIKey is AYCBPVMMAFBCTE-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15(2)6-4-7-16(3)10-11-26-14-18-13-23(22-21-18)19-9-5-8-17(12-19)20(24)25/h5-6,8-10,12-13H,4,7,11,14H2,1-3H3,(H,24,25)/b16-10+.
What are the key properties of 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid?
3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid has a molecular weight of 355.44 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 53324915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).