(2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one

C20H27NO2 — CID 135923485

IUPAC(2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCC(C)/N=C1\CC(C)(C)CC(=O)\C1=C(/O)Cc1ccccc1
InChIInChI=1S/C20H27NO2/c1-5-14(2)21-16-12-20(3,4)13-18(23)19(16)17(22)11-15-9-7-6-8-10-15/h6-10,14,22H,5,11-13H2,1-4H3/b19-17-,21-16+
InChIKeyQRSVQGZDJJIPNO-YZNDZSRHSA-N
MW313.44 g/mol
LogP4.67
Rot. Bonds4

About (2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one

(2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135923485) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135923485
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCC(C)/N=C1\CC(C)(C)CC(=O)\C1=C(/O)Cc1ccccc1
InChIInChI=1S/C20H27NO2/c1-5-14(2)21-16-12-20(3,4)13-18(23)19(16)17(22)11-15-9-7-6-8-10-15/h6-10,14,22H,5,11-13H2,1-4H3/b19-17-,21-16+
InChIKeyQRSVQGZDJJIPNO-YZNDZSRHSA-N
XLogP4.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one with MolForge

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Related Compounds

2-[(Butylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135438786
2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135457771
2-Benzoyl-3-[(2-hydroxyethyl)amino]-5,5-dimethyl-2-cyclohexen-1-one
CID 135495540
2-[(Cyclohexylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135401658
5,5-Dimethyl-2-{[(2-phenylethyl)amino]methylene}cyclohexane-1,3-dione
CID 135421534
2-{1-[(2-Phenylethyl)amino]propylidene}cyclopentane-1,3-dione
CID 135421548
2-Acetyl-3-[(2-phenylethyl)amino]-2-cyclopenten-1-one
CID 135435988
2-{[(3-Methylbutyl)amino]methylidene}-5-phenylcyclohexane-1,3-dione
CID 135447671
2-[1-(Methylamino)propylidene]-5-phenylcyclohexane-1,3-dione
CID 135481529
3-hydroxy-5-phenyl-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 135537366
2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135439833
1-[2-Hydroxy-4-phenyl-6-(2-phenylethylimino)cyclohexen-1-yl]ethanone
CID 135439844

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one (CID 135923485) is (2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one is CCC(C)/N=C1\CC(C)(C)CC(=O)\C1=C(/O)Cc1ccccc1.
What is the InChIKey of (2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is QRSVQGZDJJIPNO-YZNDZSRHSA-N. The full InChI is InChI=1S/C20H27NO2/c1-5-14(2)21-16-12-20(3,4)13-18(23)19(16)17(22)11-15-9-7-6-8-10-15/h6-10,14,22H,5,11-13H2,1-4H3/b19-17-,21-16+.
What are the key properties of (2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one?
(2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 313.44 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135923485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).