(7-methylquinolin-6-yl) 3,3-dimethylbutanoate

C16H19NO2 — CID 175226125

IUPAC(7-methylquinolin-6-yl) 3,3-dimethylbutanoate
SMILESCc1cc2ncccc2cc1OC(=O)CC(C)(C)C
InChIInChI=1S/C16H19NO2/c1-11-8-13-12(6-5-7-17-13)9-14(11)19-15(18)10-16(2,3)4/h5-9H,10H2,1-4H3
InChIKeyWWKGBQWQKWWJSX-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.88
Rot. Bonds2

About (7-methylquinolin-6-yl) 3,3-dimethylbutanoate

(7-methylquinolin-6-yl) 3,3-dimethylbutanoate (PubChem CID 175226125) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (7-methylquinolin-6-yl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(7-methylquinolin-6-yl) 3,3-dimethylbutanoate
PubChem CID175226125
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(7-methylquinolin-6-yl) 3,3-dimethylbutanoate
SMILESCc1cc2ncccc2cc1OC(=O)CC(C)(C)C
InChIInChI=1S/C16H19NO2/c1-11-8-13-12(6-5-7-17-13)9-14(11)19-15(18)10-16(2,3)4/h5-9H,10H2,1-4H3
InChIKeyWWKGBQWQKWWJSX-UHFFFAOYSA-N
XLogP3.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
tert-butyl N-[2-(7-methylquinolin-6-yl)ethyl]carbamate
CID 142472999
6-methoxyquinoline-7-carboxylic acid
CID 131314399
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
6-methylquinoline-7-carboxamide
CID 142343744
ethyl (2R)-2-quinolin-6-ylpropanoate
CID 86328869
2-tert-butylsulfanyl-1-quinolin-6-ylethanone
CID 81219969
ethyl 6-hydroxyquinoline-7-carboxylate
CID 133084141
(2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetic acid
CID 67222239
N-(7-ethoxyquinolin-6-yl)acetamide
CID 174923563
ethyl 3-methyl-2-quinolin-7-ylbutanoate
CID 81224996
ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
CID 171897595

Frequently Asked Questions

What is the IUPAC name of (7-methylquinolin-6-yl) 3,3-dimethylbutanoate?
The IUPAC name of (7-methylquinolin-6-yl) 3,3-dimethylbutanoate (CID 175226125) is (7-methylquinolin-6-yl) 3,3-dimethylbutanoate.
What is the SMILES notation for (7-methylquinolin-6-yl) 3,3-dimethylbutanoate?
The canonical SMILES for (7-methylquinolin-6-yl) 3,3-dimethylbutanoate is Cc1cc2ncccc2cc1OC(=O)CC(C)(C)C.
What is the InChIKey of (7-methylquinolin-6-yl) 3,3-dimethylbutanoate?
The InChIKey is WWKGBQWQKWWJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11-8-13-12(6-5-7-17-13)9-14(11)19-15(18)10-16(2,3)4/h5-9H,10H2,1-4H3.
What are the key properties of (7-methylquinolin-6-yl) 3,3-dimethylbutanoate?
(7-methylquinolin-6-yl) 3,3-dimethylbutanoate has a molecular weight of 257.33 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylquinolin-6-yl) 3,3-dimethylbutanoate is sourced from PubChem (CID 175226125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).