2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one

C19H25NO2 — CID 135500318

IUPAC2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1ccccc1C
InChIInChI=1S/C19H25NO2/c1-5-8-16(21)18-15(11-19(3,4)12-17(18)22)20-14-10-7-6-9-13(14)2/h6-7,9-10,21H,5,8,11-12H2,1-4H3/b18-16?,20-15+
InChIKeyVMHUYJAASLEYJC-ALKJHRAUSA-N
MW299.41 g/mol
LogP5.07
Rot. Bonds3

About 2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one

2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one (PubChem CID 135500318) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one
PubChem CID135500318
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1ccccc1C
InChIInChI=1S/C19H25NO2/c1-5-8-16(21)18-15(11-19(3,4)12-17(18)22)20-14-10-7-6-9-13(14)2/h6-7,9-10,21H,5,8,11-12H2,1-4H3/b18-16?,20-15+
InChIKeyVMHUYJAASLEYJC-ALKJHRAUSA-N
XLogP5.07
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 55.07
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 2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one?
The IUPAC name of 2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one (CID 135500318) is 2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one is CCCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1ccccc1C.
What is the InChIKey of 2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one?
The InChIKey is VMHUYJAASLEYJC-ALKJHRAUSA-N. The full InChI is InChI=1S/C19H25NO2/c1-5-8-16(21)18-15(11-19(3,4)12-17(18)22)20-14-10-7-6-9-13(14)2/h6-7,9-10,21H,5,8,11-12H2,1-4H3/b18-16?,20-15+.
What are the key properties of 2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one?
2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one has a molecular weight of 299.41 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one is sourced from PubChem (CID 135500318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).