5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one

C16H29NO — CID 123556728

IUPAC5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one
SMILESCCCCC(CC)C/N=C1\CC(=O)CC(C)(C)C1
InChIInChI=1S/C16H29NO/c1-5-7-8-13(6-2)12-17-14-9-15(18)11-16(3,4)10-14/h13H,5-12H2,1-4H3/b17-14+
InChIKeyGDTMMPVPOCAIJL-SAPNQHFASA-N
MW251.41 g/mol
LogP4.42
Rot. Bonds6

About 5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one

5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one (PubChem CID 123556728) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one
PubChem CID123556728
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one
SMILESCCCCC(CC)C/N=C1\CC(=O)CC(C)(C)C1
InChIInChI=1S/C16H29NO/c1-5-7-8-13(6-2)12-17-14-9-15(18)11-16(3,4)10-14/h13H,5-12H2,1-4H3/b17-14+
InChIKeyGDTMMPVPOCAIJL-SAPNQHFASA-N
XLogP4.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Azacyclotridec-1-EN-2-YL)-1-cyclohexanone
CID 4096510
N-(2-Acetylcyclopentylidene)cyclohexylamine
CID 610112
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
2-Butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one
CID 7169199
5-Cycloheptylimino-3,3-dimethylcyclohexan-1-one
CID 7307155
5,5-Dimethyl-2-pentanoyl-3-propan-2-yliminocyclohexan-1-one
CID 28469101
2-Acetyl-3-methyl-3,4,5,6-tetrahydropyridine
CID 566018
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-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one?
The IUPAC name of 5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one (CID 123556728) is 5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for 5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for 5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one is CCCCC(CC)C/N=C1\CC(=O)CC(C)(C)C1.
What is the InChIKey of 5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one?
The InChIKey is GDTMMPVPOCAIJL-SAPNQHFASA-N. The full InChI is InChI=1S/C16H29NO/c1-5-7-8-13(6-2)12-17-14-9-15(18)11-16(3,4)10-14/h13H,5-12H2,1-4H3/b17-14+.
What are the key properties of 5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one?
5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one has a molecular weight of 251.41 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexylimino)-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 123556728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).