2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione

C11H17NO3 — CID 7072928

IUPAC2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(/C=N/CCO)C(=O)C1
InChIInChI=1S/C11H17NO3/c1-11(2)5-9(14)8(10(15)6-11)7-12-3-4-13/h7-8,13H,3-6H2,1-2H3/b12-7+
InChIKeySFZMBIUQXSUOOR-KPKJPENVSA-N
MW211.26 g/mol
LogP0.62
Rot. Bonds3

About 2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione

2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7072928) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7072928
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(/C=N/CCO)C(=O)C1
InChIInChI=1S/C11H17NO3/c1-11(2)5-9(14)8(10(15)6-11)7-12-3-4-13/h7-8,13H,3-6H2,1-2H3/b12-7+
InChIKeySFZMBIUQXSUOOR-KPKJPENVSA-N
XLogP0.62
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 78473321
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CID 6919255
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CID 123639132
CID 123639132
CID 3555444
CID 3555444
CID 6999451
CID 6999451
CID 7099293
CID 7099293
CID 7099294
CID 7099294
CID 7099341
CID 7099341
CID 7099354
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CID 7307938
CID 7307938

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione (CID 7072928) is 2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(/C=N/CCO)C(=O)C1.
What is the InChIKey of 2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is SFZMBIUQXSUOOR-KPKJPENVSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2)5-9(14)8(10(15)6-11)7-12-3-4-13/h7-8,13H,3-6H2,1-2H3/b12-7+.
What are the key properties of 2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 211.26 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7072928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).