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

C19H25NO2 — CID 135472565

IUPAC(2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCC/C(O)=C1\C(=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-TVLBYWEZSA-N
MW299.41 g/mol
LogP4.63
Rot. Bonds4

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

(2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135472565) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135472565
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCC/C(O)=C1\C(=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-TVLBYWEZSA-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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Frequently Asked Questions

What is the IUPAC name of (2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one (CID 135472565) is (2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one is CCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/Cc1ccccc1.
What is the InChIKey of (2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is SWEGZCSYHYMGRD-TVLBYWEZSA-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 (2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
(2E)-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 (2E)-3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135472565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).