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

C16H23NO3 — CID 66225522

IUPAC2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCC(C)(C)CCOc1nc2c(cc1C(=O)O)CCCC2
InChIInChI=1S/C16H23NO3/c1-16(2,3)8-9-20-14-12(15(18)19)10-11-6-4-5-7-13(11)17-14/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyBYHWFBRRSZRHTC-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.47
Rot. Bonds4

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

2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 66225522) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID66225522
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCC(C)(C)CCOc1nc2c(cc1C(=O)O)CCCC2
InChIInChI=1S/C16H23NO3/c1-16(2,3)8-9-20-14-12(15(18)19)10-11-6-4-5-7-13(11)17-14/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyBYHWFBRRSZRHTC-UHFFFAOYSA-N
XLogP3.47
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 66225522) is 2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is CC(C)(C)CCOc1nc2c(cc1C(=O)O)CCCC2.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is BYHWFBRRSZRHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)8-9-20-14-12(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-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 66225522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).