3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid

C25H33N3O3 — CID 53320949

IUPAC3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COCc1cn(-c2cccc(C(=O)O)c2)nn1
InChIInChI=1S/C25H33N3O3/c1-19(2)8-5-9-20(3)10-6-11-21(4)14-15-31-18-23-17-28(27-26-23)24-13-7-12-22(16-24)25(29)30/h7-8,10,12-14,16-17H,5-6,9,11,15,18H2,1-4H3,(H,29,30)/b20-10+,21-14+
InChIKeyRZJDCOVPFCXEAE-SKVGTYKASA-N
MW423.56 g/mol
LogP5.90
Rot. Bonds12

About 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid

3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid (PubChem CID 53320949) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid
PubChem CID53320949
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COCc1cn(-c2cccc(C(=O)O)c2)nn1
InChIInChI=1S/C25H33N3O3/c1-19(2)8-5-9-20(3)10-6-11-21(4)14-15-31-18-23-17-28(27-26-23)24-13-7-12-22(16-24)25(29)30/h7-8,10,12-14,16-17H,5-6,9,11,15,18H2,1-4H3,(H,29,30)/b20-10+,21-14+
InChIKeyRZJDCOVPFCXEAE-SKVGTYKASA-N
XLogP5.90
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid (CID 53320949) is 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/COCc1cn(-c2cccc(C(=O)O)c2)nn1.
What is the InChIKey of 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid?
The InChIKey is RZJDCOVPFCXEAE-SKVGTYKASA-N. The full InChI is InChI=1S/C25H33N3O3/c1-19(2)8-5-9-20(3)10-6-11-21(4)14-15-31-18-23-17-28(27-26-23)24-13-7-12-22(16-24)25(29)30/h7-8,10,12-14,16-17H,5-6,9,11,15,18H2,1-4H3,(H,29,30)/b20-10+,21-14+.
What are the key properties of 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid?
3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid has a molecular weight of 423.56 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 53320949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).