2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

C16H23NO4 — CID 106668273

IUPAC2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCOC(C)(C)CCOc1nc2c(cc1C(=O)O)CCCC2
InChIInChI=1S/C16H23NO4/c1-16(2,20-3)8-9-21-14-12(15(18)19)10-11-6-4-5-7-13(11)17-14/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyLUWBWSFJEKKFGL-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.85
Rot. Bonds6

About 2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 106668273) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID106668273
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCOC(C)(C)CCOc1nc2c(cc1C(=O)O)CCCC2
InChIInChI=1S/C16H23NO4/c1-16(2,20-3)8-9-21-14-12(15(18)19)10-11-6-4-5-7-13(11)17-14/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyLUWBWSFJEKKFGL-UHFFFAOYSA-N
XLogP2.85
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 106668273) is 2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is COC(C)(C)CCOc1nc2c(cc1C(=O)O)CCCC2.
What is the InChIKey of 2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is LUWBWSFJEKKFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,20-3)8-9-21-14-12(15(18)19)10-11-6-4-5-7-13(11)17-14/h10H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 106668273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).