3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid

C16H19NO3 — CID 79593820

IUPAC3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid
SMILESCC(C)(C)CCOc1cnc2ccccc2c1C(=O)O
InChIInChI=1S/C16H19NO3/c1-16(2,3)8-9-20-13-10-17-12-7-5-4-6-11(12)14(13)15(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyGXDXWRLHTTUAPW-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.75
Rot. Bonds4

About 3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid

3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid (PubChem CID 79593820) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid
PubChem CID79593820
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid
SMILESCC(C)(C)CCOc1cnc2ccccc2c1C(=O)O
InChIInChI=1S/C16H19NO3/c1-16(2,3)8-9-20-13-10-17-12-7-5-4-6-11(12)14(13)15(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyGXDXWRLHTTUAPW-UHFFFAOYSA-N
XLogP3.75
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-pentoxyquinoline-4-carboxylic acid
CID 79593988
3-(3-fluoropropoxy)quinoline-4-carboxylic acid
CID 81106756
3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid
CID 114491348
3-butan-2-yloxyquinoline-4-carboxylic acid
CID 79594936
3-(3-ethoxy-2-hydroxypropoxy)quinoline-4-carboxylic acid
CID 79591696
3-[(5-methylfuran-2-yl)methoxy]quinoline-4-carboxylic acid
CID 79591735
3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyquinoline-4-carboxylic acid
CID 79591700
3-chloroquinoline-4-carboxylic acid
CID 22158738
2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid
CID 113386258
3-(1-ethylimidazol-2-yl)oxyquinoline-4-carboxylic acid
CID 79591959
3-(2-methylsulfanylethyl)quinoline-4-carboxylic acid
CID 90749287
3-bromoquinoline-4-carboxylic acid
CID 119083564

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid?
The IUPAC name of 3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid (CID 79593820) is 3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid is CC(C)(C)CCOc1cnc2ccccc2c1C(=O)O.
What is the InChIKey of 3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid?
The InChIKey is GXDXWRLHTTUAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2,3)8-9-20-13-10-17-12-7-5-4-6-11(12)14(13)15(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid?
3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutoxy)quinoline-4-carboxylic acid is sourced from PubChem (CID 79593820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).