1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one

C16H29NO — CID 55098178

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCN1CCCC2CCCCC21
InChIInChI=1S/C16H29NO/c1-16(2,3)15(18)10-12-17-11-6-8-13-7-4-5-9-14(13)17/h13-14H,4-12H2,1-3H3
InChIKeyIFZNDXVVWPZPCZ-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.65
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one (PubChem CID 55098178) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one
PubChem CID55098178
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCN1CCCC2CCCCC21
InChIInChI=1S/C16H29NO/c1-16(2,3)15(18)10-12-17-11-6-8-13-7-4-5-9-14(13)17/h13-14H,4-12H2,1-3H3
InChIKeyIFZNDXVVWPZPCZ-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
CID 42576565
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one
CID 106801610
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylbutan-2-ol
CID 79361995
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-ol
CID 62623035
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one
CID 62613737
methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate
CID 102728042
2-amino-6-(2-cyclopentylpyrrolidin-1-yl)-2-methylhexan-1-ol
CID 64826534
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylpentanamide
CID 65324919
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 78989273
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide
CID 65247296
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanoate
CID 65319761
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one (CID 55098178) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)CCN1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one?
The InChIKey is IFZNDXVVWPZPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-16(2,3)15(18)10-12-17-11-6-8-13-7-4-5-9-14(13)17/h13-14H,4-12H2,1-3H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one has a molecular weight of 251.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 55098178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).