2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C14H23NO2 — CID 135438969

IUPAC2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC/C(=N\C(C)(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C14H23NO2/c1-9(15-13(2,3)4)12-10(16)7-14(5,6)8-11(12)17/h16H,7-8H2,1-6H3/b15-9+
InChIKeyKIWMZGUIWITBJO-OQLLNIDSSA-N
MW237.34 g/mol
LogP3.45
Rot. Bonds1

About 2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135438969) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135438969
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC/C(=N\C(C)(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C14H23NO2/c1-9(15-13(2,3)4)12-10(16)7-14(5,6)8-11(12)17/h16H,7-8H2,1-6H3/b15-9+
InChIKeyKIWMZGUIWITBJO-OQLLNIDSSA-N
XLogP3.45
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135438969) is 2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is C/C(=N\C(C)(C)C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is KIWMZGUIWITBJO-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9(15-13(2,3)4)12-10(16)7-14(5,6)8-11(12)17/h16H,7-8H2,1-6H3/b15-9+.
What are the key properties of 2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 237.34 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-tert-butyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135438969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).