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

C13H21NO2 — CID 135472562

IUPAC3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one
SMILESC/C(=N\C(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C13H21NO2/c1-8(2)14-9(3)12-10(15)6-13(4,5)7-11(12)16/h8,15H,6-7H2,1-5H3/b14-9+
InChIKeyXOPDOAKQMJANCE-NTEUORMPSA-N
MW223.32 g/mol
LogP3.06
Rot. Bonds2

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

3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one (PubChem CID 135472562) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one
PubChem CID135472562
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one
SMILESC/C(=N\C(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C13H21NO2/c1-8(2)14-9(3)12-10(15)6-13(4,5)7-11(12)16/h8,15H,6-7H2,1-5H3/b14-9+
InChIKeyXOPDOAKQMJANCE-NTEUORMPSA-N
XLogP3.06
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.06
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 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one (CID 135472562) is 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one is C/C(=N\C(C)C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one?
The InChIKey is XOPDOAKQMJANCE-NTEUORMPSA-N. The full InChI is InChI=1S/C13H21NO2/c1-8(2)14-9(3)12-10(15)6-13(4,5)7-11(12)16/h8,15H,6-7H2,1-5H3/b14-9+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(C-methyl-N-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one has a molecular weight of 223.32 g/mol, XLogP of 3.06, 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-propan-2-ylcarbonimidoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135472562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).