(2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one

C19H25NO2 — CID 135627578

IUPAC(2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
SMILESCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)c1ccccc1
InChIInChI=1S/C19H25NO2/c1-4-5-11-20-15-12-19(2,3)13-16(21)17(15)18(22)14-9-7-6-8-10-14/h6-10,22H,4-5,11-13H2,1-3H3/b18-17+,20-15+
InChIKeyFFZSSACPIWJEBG-LCKBAFIOSA-N
MW299.41 g/mol
LogP4.59
Rot. Bonds4

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

(2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one (PubChem CID 135627578) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
PubChem CID135627578
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
SMILESCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)c1ccccc1
InChIInChI=1S/C19H25NO2/c1-4-5-11-20-15-12-19(2,3)13-16(21)17(15)18(22)14-9-7-6-8-10-14/h6-10,22H,4-5,11-13H2,1-3H3/b18-17+,20-15+
InChIKeyFFZSSACPIWJEBG-LCKBAFIOSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135441625
(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135608795
2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135527973
methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526351
(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)-3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135666289
3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
CID 135466684
3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135416999
(2E)-2-(1-hydroxypentylidene)-3-(2-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135495509
3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627523
methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135627264
2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
CID 135400675

Frequently Asked Questions

What is the IUPAC name of (2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one (CID 135627578) is (2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one is CCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)c1ccccc1.
What is the InChIKey of (2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
The InChIKey is FFZSSACPIWJEBG-LCKBAFIOSA-N. The full InChI is InChI=1S/C19H25NO2/c1-4-5-11-20-15-12-19(2,3)13-16(21)17(15)18(22)14-9-7-6-8-10-14/h6-10,22H,4-5,11-13H2,1-3H3/b18-17+,20-15+.
What are the key properties of (2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
(2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one has a molecular weight of 299.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135627578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).