6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid

C13H21NO3 — CID 19886281

IUPAC6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid
SMILESCCCN1CC(C(=O)O)CC2CC(=O)CCC21
InChIInChI=1S/C13H21NO3/c1-2-5-14-8-10(13(16)17)6-9-7-11(15)3-4-12(9)14/h9-10,12H,2-8H2,1H3,(H,16,17)
InChIKeyJAROMUCCRWZODX-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.54
Rot. Bonds3

About 6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid

6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid (PubChem CID 19886281) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid
PubChem CID19886281
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid
SMILESCCCN1CC(C(=O)O)CC2CC(=O)CCC21
InChIInChI=1S/C13H21NO3/c1-2-5-14-8-10(13(16)17)6-9-7-11(15)3-4-12(9)14/h9-10,12H,2-8H2,1H3,(H,16,17)
InChIKeyJAROMUCCRWZODX-UHFFFAOYSA-N
XLogP1.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid?
The IUPAC name of 6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid (CID 19886281) is 6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid is CCCN1CC(C(=O)O)CC2CC(=O)CCC21.
What is the InChIKey of 6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid?
The InChIKey is JAROMUCCRWZODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-5-14-8-10(13(16)17)6-9-7-11(15)3-4-12(9)14/h9-10,12H,2-8H2,1H3,(H,16,17).
What are the key properties of 6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid?
6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 19886281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).