methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate

C16H19NO2 — CID 116997841

IUPACmethyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate
SMILESCOC(=O)C(c1ccc2ncc(C)cc2c1)C(C)C
InChIInChI=1S/C16H19NO2/c1-10(2)15(16(18)19-4)12-5-6-14-13(8-12)7-11(3)9-17-14/h5-10,15H,1-4H3
InChIKeyBSQZFFHEMQXDQQ-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.46
Rot. Bonds3

About methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate

methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate (PubChem CID 116997841) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate
PubChem CID116997841
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate
SMILESCOC(=O)C(c1ccc2ncc(C)cc2c1)C(C)C
InChIInChI=1S/C16H19NO2/c1-10(2)15(16(18)19-4)12-5-6-14-13(8-12)7-11(3)9-17-14/h5-10,15H,1-4H3
InChIKeyBSQZFFHEMQXDQQ-UHFFFAOYSA-N
XLogP3.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate?
The IUPAC name of methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate (CID 116997841) is methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate is COC(=O)C(c1ccc2ncc(C)cc2c1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate?
The InChIKey is BSQZFFHEMQXDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10(2)15(16(18)19-4)12-5-6-14-13(8-12)7-11(3)9-17-14/h5-10,15H,1-4H3.
What are the key properties of methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate?
methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate has a molecular weight of 257.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate is sourced from PubChem (CID 116997841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).