3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid

C16H19NO4 — CID 114491348

IUPAC3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid
SMILESCCC(O)(CC)COc1cnc2ccccc2c1C(=O)O
InChIInChI=1S/C16H19NO4/c1-3-16(20,4-2)10-21-13-9-17-12-8-6-5-7-11(12)14(13)15(18)19/h5-9,20H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyXROVXDLBEPHPFH-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.86
Rot. Bonds6

About 3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid

3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid (PubChem CID 114491348) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid
PubChem CID114491348
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid
SMILESCCC(O)(CC)COc1cnc2ccccc2c1C(=O)O
InChIInChI=1S/C16H19NO4/c1-3-16(20,4-2)10-21-13-9-17-12-8-6-5-7-11(12)14(13)15(18)19/h5-9,20H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyXROVXDLBEPHPFH-UHFFFAOYSA-N
XLogP2.86
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid?
The IUPAC name of 3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid (CID 114491348) is 3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid.
What is the SMILES notation for 3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid?
The canonical SMILES for 3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid is CCC(O)(CC)COc1cnc2ccccc2c1C(=O)O.
What is the InChIKey of 3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid?
The InChIKey is XROVXDLBEPHPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-16(20,4-2)10-21-13-9-17-12-8-6-5-7-11(12)14(13)15(18)19/h5-9,20H,3-4,10H2,1-2H3,(H,18,19).
What are the key properties of 3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid?
3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-2-hydroxybutoxy)quinoline-4-carboxylic acid is sourced from PubChem (CID 114491348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).