2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one

C17H21NO3 — CID 7285269

IUPAC2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(C(=O)c2ccccc2)/C(=N/CCO)C1
InChIInChI=1S/C17H21NO3/c1-17(2)10-13(18-8-9-19)15(14(20)11-17)16(21)12-6-4-3-5-7-12/h3-7,15,19H,8-11H2,1-2H3/b18-13+
InChIKeyWUEKVZOTORRIMB-QGOAFFKASA-N
MW287.36 g/mol
LogP2.31
Rot. Bonds4

About 2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one

2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one (PubChem CID 7285269) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
PubChem CID7285269
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(C(=O)c2ccccc2)/C(=N/CCO)C1
InChIInChI=1S/C17H21NO3/c1-17(2)10-13(18-8-9-19)15(14(20)11-17)16(21)12-6-4-3-5-7-12/h3-7,15,19H,8-11H2,1-2H3/b18-13+
InChIKeyWUEKVZOTORRIMB-QGOAFFKASA-N
XLogP2.31
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one (CID 7285269) is 2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)C(C(=O)c2ccccc2)/C(=N/CCO)C1.
What is the InChIKey of 2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one?
The InChIKey is WUEKVZOTORRIMB-QGOAFFKASA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)10-13(18-8-9-19)15(14(20)11-17)16(21)12-6-4-3-5-7-12/h3-7,15,19H,8-11H2,1-2H3/b18-13+.
What are the key properties of 2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one?
2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 7285269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).