(2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one

C17H21NO3 — CID 135495540

IUPAC(2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-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/h3-7,19,21H,8-11H2,1-2H3/b16-15-,18-13+
InChIKeyTYSWRAPOXPLCGK-QPEXNIIQSA-N
MW287.36 g/mol
LogP2.78
Rot. Bonds3

About (2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one

(2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one (PubChem CID 135495540) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
PubChem CID135495540
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-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/h3-7,19,21H,8-11H2,1-2H3/b16-15-,18-13+
InChIKeyTYSWRAPOXPLCGK-QPEXNIIQSA-N
XLogP2.78
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-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-{[(2-Hydroxy-2-phenylethyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135427842
2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135439833
2-Benzoyl-5,5-dimethyl-3-[(2-phenylethyl)amino]-2-cyclohexen-1-one
CID 135495580
Cambridge id 7176869
CID 135432670
6-[[(2Z)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 135401284
(2E)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135482419
(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135447560
3-(Allylamino)-2-benzoyl-5,5-dimethyl-2-cyclohexen-1-one
CID 135495521
2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135482408
(2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135923485
2-(1-Hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135416798
6-[[2-(1-Hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 135496919

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one (CID 135495540) is (2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)C(=C(\O)c2ccccc2)/C(=N/CCO)C1.
What is the InChIKey of (2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
The InChIKey is TYSWRAPOXPLCGK-QPEXNIIQSA-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/h3-7,19,21H,8-11H2,1-2H3/b16-15-,18-13+.
What are the key properties of (2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
(2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(2-hydroxyethylimino)-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135495540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).