3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one

C16H19NO2 — CID 135460472

IUPAC3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one
SMILESC/C(=N\c1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H19NO2/c1-11(17-12-7-5-4-6-8-12)15-13(18)9-16(2,3)10-14(15)19/h4-8,18H,9-10H2,1-3H3/b17-11+
InChIKeySHZVMOSOEGPDJR-GZTJUZNOSA-N
MW257.33 g/mol
LogP3.98
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one (PubChem CID 135460472) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one
PubChem CID135460472
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one
SMILESC/C(=N\c1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H19NO2/c1-11(17-12-7-5-4-6-8-12)15-13(18)9-16(2,3)10-14(15)19/h4-8,18H,9-10H2,1-3H3/b17-11+
InChIKeySHZVMOSOEGPDJR-GZTJUZNOSA-N
XLogP3.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one (CID 135460472) is 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one is C/C(=N\c1ccccc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one?
The InChIKey is SHZVMOSOEGPDJR-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11(17-12-7-5-4-6-8-12)15-13(18)9-16(2,3)10-14(15)19/h4-8,18H,9-10H2,1-3H3/b17-11+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one has a molecular weight of 257.33 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenylcarbonimidoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135460472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).