5-butylimino-3,3-dimethylcyclohexan-1-one

C12H21NO — CID 7012697

IUPAC5-butylimino-3,3-dimethylcyclohexan-1-one
SMILESCCCC/N=C1\CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-4-5-6-13-10-7-11(14)9-12(2,3)8-10/h4-9H2,1-3H3/b13-10+
InChIKeyYAAKCSOFXPPZDC-JLHYYAGUSA-N
MW195.31 g/mol
LogP3.01
Rot. Bonds3

About 5-butylimino-3,3-dimethylcyclohexan-1-one

5-butylimino-3,3-dimethylcyclohexan-1-one (PubChem CID 7012697) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 5-butylimino-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name5-butylimino-3,3-dimethylcyclohexan-1-one
PubChem CID7012697
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name5-butylimino-3,3-dimethylcyclohexan-1-one
SMILESCCCC/N=C1\CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-4-5-6-13-10-7-11(14)9-12(2,3)8-10/h4-9H2,1-3H3/b13-10+
InChIKeyYAAKCSOFXPPZDC-JLHYYAGUSA-N
XLogP3.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-({2-[(3,3-Dimethyl-5-oxocyclohexylidene)amino]ethyl}imino)-3,3-dimethylcyclohexanone
CID 3989585
(5z)-3,3-Dimethyl-5-(methylimino)cyclohexanone
CID 238695
3,3-Dimethyl-5-propyliminocyclohexan-1-one
CID 7309587
3-Butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-lambda3-iodanylidene)cyclohexan-1-one
CID 102091905
2-Butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one
CID 7169199
5-Cycloheptylimino-3,3-dimethylcyclohexan-1-one
CID 7307155
5,5-Dimethyl-3-methylimino-2-pentanoylcyclohexan-1-one
CID 28469096
2-Acetyl-3-methyl-3,4,5,6-tetrahydropyridine
CID 566018
5-(2-Hydroxyethylimino)-3,3-dimethylcyclohexan-1-one
CID 7013254
5-Ethylimino-3,3-dimethylcyclohexan-1-one
CID 7157416
5-Cyclopropylimino-3,3-dimethylcyclohexan-1-one
CID 8025300
5-Cyclohexylimino-3,3-dimethylcyclohexan-1-one
CID 8025462

Frequently Asked Questions

What is the IUPAC name of 5-butylimino-3,3-dimethylcyclohexan-1-one?
The IUPAC name of 5-butylimino-3,3-dimethylcyclohexan-1-one (CID 7012697) is 5-butylimino-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for 5-butylimino-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for 5-butylimino-3,3-dimethylcyclohexan-1-one is CCCC/N=C1\CC(=O)CC(C)(C)C1.
What is the InChIKey of 5-butylimino-3,3-dimethylcyclohexan-1-one?
The InChIKey is YAAKCSOFXPPZDC-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-5-6-13-10-7-11(14)9-12(2,3)8-10/h4-9H2,1-3H3/b13-10+.
What are the key properties of 5-butylimino-3,3-dimethylcyclohexan-1-one?
5-butylimino-3,3-dimethylcyclohexan-1-one has a molecular weight of 195.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylimino-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 7012697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).