3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid

C17H23NO3 — CID 63106686

IUPAC3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid
SMILESCN1C(=O)CCc2cc(CCC(C)(C)CC(=O)O)ccc21
InChIInChI=1S/C17H23NO3/c1-17(2,11-16(20)21)9-8-12-4-6-14-13(10-12)5-7-15(19)18(14)3/h4,6,10H,5,7-9,11H2,1-3H3,(H,20,21)
InChIKeyYMLYMUWAVADLKA-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.03
Rot. Bonds5

About 3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid

3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid (PubChem CID 63106686) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid
PubChem CID63106686
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid
SMILESCN1C(=O)CCc2cc(CCC(C)(C)CC(=O)O)ccc21
InChIInChI=1S/C17H23NO3/c1-17(2,11-16(20)21)9-8-12-4-6-14-13(10-12)5-7-15(19)18(14)3/h4,6,10H,5,7-9,11H2,1-3H3,(H,20,21)
InChIKeyYMLYMUWAVADLKA-UHFFFAOYSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid (CID 63106686) is 3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid is CN1C(=O)CCc2cc(CCC(C)(C)CC(=O)O)ccc21.
What is the InChIKey of 3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid?
The InChIKey is YMLYMUWAVADLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,11-16(20)21)9-8-12-4-6-14-13(10-12)5-7-15(19)18(14)3/h4,6,10H,5,7-9,11H2,1-3H3,(H,20,21).
What are the key properties of 3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid?
3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid is sourced from PubChem (CID 63106686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).