1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid

C15H17NO4 — CID 79354862

IUPAC1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(O)CCn1cc(C(=O)O)c(=O)c2ccccc21
InChIInChI=1S/C15H17NO4/c1-15(2,20)7-8-16-9-11(14(18)19)13(17)10-5-3-4-6-12(10)16/h3-6,9,20H,7-8H2,1-2H3,(H,18,19)
InChIKeyDBGAOIQIYXWFII-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.86
Rot. Bonds4

About 1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid

1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 79354862) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID79354862
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(O)CCn1cc(C(=O)O)c(=O)c2ccccc21
InChIInChI=1S/C15H17NO4/c1-15(2,20)7-8-16-9-11(14(18)19)13(17)10-5-3-4-6-12(10)16/h3-6,9,20H,7-8H2,1-2H3,(H,18,19)
InChIKeyDBGAOIQIYXWFII-UHFFFAOYSA-N
XLogP1.86
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
CID 103034248
4-oxo-1-(3,3,3-trifluoropropyl)quinoline-3-carboxylic acid
CID 64566721
1-[2-(4-fluorophenyl)ethyl]-4-oxoquinoline-3-carboxylic acid
CID 171745595
3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid
CID 79354758
1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde
CID 79355612
1-hydroxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 141163916
4-oxo-1-(piperidin-4-ylmethyl)quinoline-3-carboxylic acid
CID 71734321
N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 71019902
2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid
CID 61481379
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
CID 122188097
1-(2-ethylsulfonylethyl)indole-3-carboxylic acid
CID 43807959
1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771887

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid (CID 79354862) is 1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid is CC(C)(O)CCn1cc(C(=O)O)c(=O)c2ccccc21.
What is the InChIKey of 1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DBGAOIQIYXWFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2,20)7-8-16-9-11(14(18)19)13(17)10-5-3-4-6-12(10)16/h3-6,9,20H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid?
1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 79354862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).