3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid

C16H19NO2 — CID 174387792

IUPAC3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid
SMILESCc1cc(C(C)(C)CC(=O)O)c2c(C)cccc2n1
InChIInChI=1S/C16H19NO2/c1-10-6-5-7-13-15(10)12(8-11(2)17-13)16(3,4)9-14(18)19/h5-8H,9H2,1-4H3,(H,18,19)
InChIKeySKVYABGSKGATDX-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.60
Rot. Bonds3

About 3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid

3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid (PubChem CID 174387792) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid
PubChem CID174387792
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid
SMILESCc1cc(C(C)(C)CC(=O)O)c2c(C)cccc2n1
InChIInChI=1S/C16H19NO2/c1-10-6-5-7-13-15(10)12(8-11(2)17-13)16(3,4)9-14(18)19/h5-8H,9H2,1-4H3,(H,18,19)
InChIKeySKVYABGSKGATDX-UHFFFAOYSA-N
XLogP3.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid (CID 174387792) is 3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid is Cc1cc(C(C)(C)CC(=O)O)c2c(C)cccc2n1.
What is the InChIKey of 3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid?
The InChIKey is SKVYABGSKGATDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10-6-5-7-13-15(10)12(8-11(2)17-13)16(3,4)9-14(18)19/h5-8H,9H2,1-4H3,(H,18,19).
What are the key properties of 3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid?
3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid is sourced from PubChem (CID 174387792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).