1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one

C16H29NO — CID 116586061

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)C1CCC2CCCCC2N1
InChIInChI=1S/C16H29NO/c1-3-12(4-2)11-16(18)15-10-9-13-7-5-6-8-14(13)17-15/h12-15,17H,3-11H2,1-2H3
InChIKeyGXLDENXYUHMBLN-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.69
Rot. Bonds5

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one (PubChem CID 116586061) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one
PubChem CID116586061
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)C1CCC2CCCCC2N1
InChIInChI=1S/C16H29NO/c1-3-12(4-2)11-16(18)15-10-9-13-7-5-6-8-14(13)17-15/h12-15,17H,3-11H2,1-2H3
InChIKeyGXLDENXYUHMBLN-UHFFFAOYSA-N
XLogP3.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one with MolForge

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one
CID 116585964
3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid
CID 81065341
1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one
CID 157455031
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one
CID 116585969
N-propan-2-yl-N-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66469565
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-methylbutan-1-one
CID 116549171
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
CID 116585916
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone
CID 116585974
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone
CID 116586065
N-[1-oxo-1-(propylamino)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470781
N-(2,2-dimethoxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66471192
N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66471579

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one (CID 116586061) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one is CCC(CC)CC(=O)C1CCC2CCCCC2N1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one?
The InChIKey is GXLDENXYUHMBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-3-12(4-2)11-16(18)15-10-9-13-7-5-6-8-14(13)17-15/h12-15,17H,3-11H2,1-2H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one is sourced from PubChem (CID 116586061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).