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

C20H27NO2 — CID 135526719

IUPAC3-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-RWGRRXIQSA-N
MW313.44 g/mol
LogP4.67
Rot. Bonds4

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

3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135526719) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135526719
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name3-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-RWGRRXIQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one (CID 135526719) is 3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 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 3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is QRSVQGZDJJIPNO-RWGRRXIQSA-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 3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one?
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 3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135526719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).