7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one

C11H17NO — CID 54017108

IUPAC7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2CCCN=C2C1
InChIInChI=1S/C11H17NO/c1-11(2)6-9-8(10(13)7-11)4-3-5-12-9/h8H,3-7H2,1-2H3
InChIKeyKWJMMIGTHLICJW-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.23
Rot. Bonds

About 7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one

7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one (PubChem CID 54017108) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one
PubChem CID54017108
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2CCCN=C2C1
InChIInChI=1S/C11H17NO/c1-11(2)6-9-8(10(13)7-11)4-3-5-12-9/h8H,3-7H2,1-2H3
InChIKeyKWJMMIGTHLICJW-UHFFFAOYSA-N
XLogP2.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Azacyclotridec-1-EN-2-YL)-1-cyclohexanone
CID 4096510
1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one
CID 10776396
2-Butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one
CID 7169199
5,5-Dimethyl-3-methylimino-2-pentanoylcyclohexan-1-one
CID 28469096
5,5-Dimethyl-2-pentanoyl-3-propan-2-yliminocyclohexan-1-one
CID 28469101
N-(2-Acetylcyclohexylidene)cyclohexylamine
CID 539371
2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 7305867
5-Cyclohexylimino-3,3-dimethylcyclohexan-1-one
CID 8025462
2-(4-Ethyl-2,3,4,5-tetrahydropyridin-6-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 53681879
2-(2,4-Dimethyl-2,3,4,5-tetrahydropyridin-6-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 53683448
5,5-dimethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohexane-1,3-dione
CID 53702408
5-Propan-2-yl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 53717461

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one?
The IUPAC name of 7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one (CID 54017108) is 7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one.
What is the SMILES notation for 7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one?
The canonical SMILES for 7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one is CC1(C)CC(=O)C2CCCN=C2C1.
What is the InChIKey of 7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one?
The InChIKey is KWJMMIGTHLICJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-11(2)6-9-8(10(13)7-11)4-3-5-12-9/h8H,3-7H2,1-2H3.
What are the key properties of 7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one?
7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one has a molecular weight of 179.26 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one is sourced from PubChem (CID 54017108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).