3-(2-ethylhexyl)benzotriazole-4-carboxylic acid

C15H21N3O2 — CID 107815510

IUPAC3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
SMILESCCCCC(CC)Cn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C15H21N3O2/c1-3-5-7-11(4-2)10-18-14-12(15(19)20)8-6-9-13(14)16-17-18/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,19,20)
InChIKeyWWIXNNLXZNGNBT-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.35
Rot. Bonds7

About 3-(2-ethylhexyl)benzotriazole-4-carboxylic acid

3-(2-ethylhexyl)benzotriazole-4-carboxylic acid (PubChem CID 107815510) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(2-ethylhexyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
PubChem CID107815510
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
SMILESCCCCC(CC)Cn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C15H21N3O2/c1-3-5-7-11(4-2)10-18-14-12(15(19)20)8-6-9-13(14)16-17-18/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,19,20)
InChIKeyWWIXNNLXZNGNBT-UHFFFAOYSA-N
XLogP3.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
CID 115931841
1,4-bis(2-ethylhexyl)-5-phenyltriazole
CID 175013598
3-octan-4-ylbenzimidazole-4-carboxylic acid
CID 106020665
3-[3-(dimethylamino)-2,2-dimethylpropyl]benzotriazole-4-carboxylic acid
CID 115931807
3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid
CID 106293446
3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115932040
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 103007353
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(2-ethylhexyl)benzotriazole-4-carboxylic acid (CID 107815510) is 3-(2-ethylhexyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-ethylhexyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(2-ethylhexyl)benzotriazole-4-carboxylic acid is CCCCC(CC)Cn1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(2-ethylhexyl)benzotriazole-4-carboxylic acid?
The InChIKey is WWIXNNLXZNGNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-5-7-11(4-2)10-18-14-12(15(19)20)8-6-9-13(14)16-17-18/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,19,20).
What are the key properties of 3-(2-ethylhexyl)benzotriazole-4-carboxylic acid?
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 107815510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).