(2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one

C11H17NO2 — CID 137186998

IUPAC(2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one
SMILESCCC/C(O)=C1\C(=O)CCC\C1=N/C
InChIInChI=1S/C11H17NO2/c1-3-5-9(13)11-8(12-2)6-4-7-10(11)14/h13H,3-7H2,1-2H3/b11-9+,12-8+
InChIKeyFDKAOKNOABJFSD-FYDMFQIUSA-N
MW195.26 g/mol
LogP2.42
Rot. Bonds2

About (2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one

(2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one (PubChem CID 137186998) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one
PubChem CID137186998
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one
SMILESCCC/C(O)=C1\C(=O)CCC\C1=N/C
InChIInChI=1S/C11H17NO2/c1-3-5-9(13)11-8(12-2)6-4-7-10(11)14/h13H,3-7H2,1-2H3/b11-9+,12-8+
InChIKeyFDKAOKNOABJFSD-FYDMFQIUSA-N
XLogP2.42
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.42
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)-3-methyliminocyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one (CID 137186998) is (2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one is CCC/C(O)=C1\C(=O)CCC\C1=N/C.
What is the InChIKey of (2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one?
The InChIKey is FDKAOKNOABJFSD-FYDMFQIUSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-5-9(13)11-8(12-2)6-4-7-10(11)14/h13H,3-7H2,1-2H3/b11-9+,12-8+.
What are the key properties of (2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one?
(2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one has a molecular weight of 195.26 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one is sourced from PubChem (CID 137186998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).