3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one

C19H25NO2 — CID 135466684

IUPAC3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\Cc1ccccc1
InChIInChI=1S/C19H25NO2/c1-4-8-16(21)18-15(11-19(2,3)12-17(18)22)20-13-14-9-6-5-7-10-14/h5-7,9-10,21H,4,8,11-13H2,1-3H3/b18-16?,20-15+
InChIKeySWEGZCSYHYMGRD-ALKJHRAUSA-N
MW299.41 g/mol
LogP4.63
Rot. Bonds4

About 3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one

3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135466684) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135466684
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\Cc1ccccc1
InChIInChI=1S/C19H25NO2/c1-4-8-16(21)18-15(11-19(2,3)12-17(18)22)20-13-14-9-6-5-7-10-14/h5-7,9-10,21H,4,8,11-13H2,1-3H3/b18-16?,20-15+
InChIKeySWEGZCSYHYMGRD-ALKJHRAUSA-N
XLogP4.63
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.63
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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Related Compounds

(2E)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135531529
(2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135441625
3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526135
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638
(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
CID 135548072
2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135527973
2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
CID 135400675
3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135416999
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135666289
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one
CID 135472566
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 135497457
(2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135627578

Frequently Asked Questions

What is the IUPAC name of 3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one (CID 135466684) is 3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one is CCCC(O)=C1C(=O)CC(C)(C)C/C1=N\Cc1ccccc1.
What is the InChIKey of 3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is SWEGZCSYHYMGRD-ALKJHRAUSA-N. The full InChI is InChI=1S/C19H25NO2/c1-4-8-16(21)18-15(11-19(2,3)12-17(18)22)20-13-14-9-6-5-7-10-14/h5-7,9-10,21H,4,8,11-13H2,1-3H3/b18-16?,20-15+.
What are the key properties of 3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 299.41 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135466684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).