(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one

C15H25NO2 — CID 135423493

IUPAC(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one
SMILESCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)CCC
InChIInChI=1S/C15H25NO2/c1-5-7-12(17)14-11(16-8-6-2)9-15(3,4)10-13(14)18/h17H,5-10H2,1-4H3/b14-12+,16-11+
InChIKeyOAPDZCLJAVKNSW-LOAPMXLUSA-N
MW251.37 g/mol
LogP3.84
Rot. Bonds4

About (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one

(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one (PubChem CID 135423493) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one
PubChem CID135423493
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one
SMILESCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)CCC
InChIInChI=1S/C15H25NO2/c1-5-7-12(17)14-11(16-8-6-2)9-15(3,4)10-13(14)18/h17H,5-10H2,1-4H3/b14-12+,16-11+
InChIKeyOAPDZCLJAVKNSW-LOAPMXLUSA-N
XLogP3.84
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.84
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)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one (CID 135423493) is (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one is CCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)CCC.
What is the InChIKey of (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one?
The InChIKey is OAPDZCLJAVKNSW-LOAPMXLUSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-7-12(17)14-11(16-8-6-2)9-15(3,4)10-13(14)18/h17H,5-10H2,1-4H3/b14-12+,16-11+.
What are the key properties of (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one?
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one has a molecular weight of 251.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one is sourced from PubChem (CID 135423493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).