2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one

C18H23NO2 — CID 135516958

IUPAC2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one
SMILESCCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1ccccc1C
InChIInChI=1S/C18H23NO2/c1-5-15(20)17-14(10-18(3,4)11-16(17)21)19-13-9-7-6-8-12(13)2/h6-9,20H,5,10-11H2,1-4H3/b17-15?,19-14+
InChIKeyMUGDZUFYWVFEQZ-LVMDTKJSSA-N
MW285.39 g/mol
LogP4.68
Rot. Bonds2

About 2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one

2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one (PubChem CID 135516958) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one
PubChem CID135516958
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one
SMILESCCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1ccccc1C
InChIInChI=1S/C18H23NO2/c1-5-15(20)17-14(10-18(3,4)11-16(17)21)19-13-9-7-6-8-12(13)2/h6-9,20H,5,10-11H2,1-4H3/b17-15?,19-14+
InChIKeyMUGDZUFYWVFEQZ-LVMDTKJSSA-N
XLogP4.68
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.68
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-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one?
The IUPAC name of 2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one (CID 135516958) is 2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one is CCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1ccccc1C.
What is the InChIKey of 2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one?
The InChIKey is MUGDZUFYWVFEQZ-LVMDTKJSSA-N. The full InChI is InChI=1S/C18H23NO2/c1-5-15(20)17-14(10-18(3,4)11-16(17)21)19-13-9-7-6-8-12(13)2/h6-9,20H,5,10-11H2,1-4H3/b17-15?,19-14+.
What are the key properties of 2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one?
2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one has a molecular weight of 285.39 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one is sourced from PubChem (CID 135516958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).