2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one

C17H21NO2 — CID 135440932

IUPAC2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\C
InChIInChI=1S/C17H21NO2/c1-3-7-15(19)17-14(18-2)10-13(11-16(17)20)12-8-5-4-6-9-12/h4-6,8-9,13,19H,3,7,10-11H2,1-2H3/b17-15?,18-14+
InChIKeyHOFYYABHHOOFBI-YIWMWMQHSA-N
MW271.36 g/mol
LogP3.82
Rot. Bonds3

About 2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one

2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one (PubChem CID 135440932) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one
PubChem CID135440932
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\C
InChIInChI=1S/C17H21NO2/c1-3-7-15(19)17-14(18-2)10-13(11-16(17)20)12-8-5-4-6-9-12/h4-6,8-9,13,19H,3,7,10-11H2,1-2H3/b17-15?,18-14+
InChIKeyHOFYYABHHOOFBI-YIWMWMQHSA-N
XLogP3.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.82
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 2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one (CID 135440932) is 2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one is CCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\C.
What is the InChIKey of 2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one?
The InChIKey is HOFYYABHHOOFBI-YIWMWMQHSA-N. The full InChI is InChI=1S/C17H21NO2/c1-3-7-15(19)17-14(18-2)10-13(11-16(17)20)12-8-5-4-6-9-12/h4-6,8-9,13,19H,3,7,10-11H2,1-2H3/b17-15?,18-14+.
What are the key properties of 2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one?
2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one has a molecular weight of 271.36 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one is sourced from PubChem (CID 135440932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).