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

C16H19NO4 — CID 103034248

IUPAC1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
SMILESCOC(C)(C)CCn1cc(C(=O)O)c(=O)c2ccccc21
InChIInChI=1S/C16H19NO4/c1-16(2,21-3)8-9-17-10-12(15(19)20)14(18)11-6-4-5-7-13(11)17/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyVKLMYDVJGYRDJE-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.51
Rot. Bonds5

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

1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 103034248) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID103034248
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
SMILESCOC(C)(C)CCn1cc(C(=O)O)c(=O)c2ccccc21
InChIInChI=1S/C16H19NO4/c1-16(2,21-3)8-9-17-10-12(15(19)20)14(18)11-6-4-5-7-13(11)17/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyVKLMYDVJGYRDJE-UHFFFAOYSA-N
XLogP2.51
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
CID 79354862
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
1-hydroxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 141163916
methyl 1-(3-amino-3-methylbutyl)indole-3-carboxylate
CID 58875117
1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid
CID 103034230
1-[1-(2-methoxyethyl)-3-methylazetidin-3-yl]-4-oxoquinoline-3-carboxylic acid
CID 175895920
4-oxo-1-(piperidin-4-ylmethyl)quinoline-3-carboxylic acid
CID 71734321
CID 159665167
CID 159665167
2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid
CID 61481379
1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid
CID 54957599
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
CID 122188097

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid (CID 103034248) is 1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid is COC(C)(C)CCn1cc(C(=O)O)c(=O)c2ccccc21.
What is the InChIKey of 1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VKLMYDVJGYRDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,21-3)8-9-17-10-12(15(19)20)14(18)11-6-4-5-7-13(11)17/h4-7,10H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid?
1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 103034248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).