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

C16H27NO2 — CID 135423494

IUPAC(2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)CCC
InChIInChI=1S/C16H27NO2/c1-5-7-9-17-12-10-16(3,4)11-14(19)15(12)13(18)8-6-2/h18H,5-11H2,1-4H3/b15-13+,17-12+
InChIKeyGSBLKMZUYYBRAP-BXOPFUSLSA-N
MW265.40 g/mol
LogP4.23
Rot. Bonds5

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

(2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135423494) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is (2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135423494
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name(2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)CCC
InChIInChI=1S/C16H27NO2/c1-5-7-9-17-12-10-16(3,4)11-14(19)15(12)13(18)8-6-2/h18H,5-11H2,1-4H3/b15-13+,17-12+
InChIKeyGSBLKMZUYYBRAP-BXOPFUSLSA-N
XLogP4.23
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of (2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one (CID 135423494) is (2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one is CCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)CCC.
What is the InChIKey of (2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is GSBLKMZUYYBRAP-BXOPFUSLSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-7-9-17-12-10-16(3,4)11-14(19)15(12)13(18)8-6-2/h18H,5-11H2,1-4H3/b15-13+,17-12+.
What are the key properties of (2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
(2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 265.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-butylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135423494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).