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

C13H21NO2 — CID 135421522

IUPAC3-hydroxy-5,5-dimethyl-2-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
SMILESCCC/C(=N\C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C13H21NO2/c1-5-6-9(14-4)12-10(15)7-13(2,3)8-11(12)16/h15H,5-8H2,1-4H3/b14-9+
InChIKeyHFPCEQZFCFXPDK-NTEUORMPSA-N
MW223.32 g/mol
LogP3.06
Rot. Bonds3

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

3-hydroxy-5,5-dimethyl-2-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one (PubChem CID 135421522) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
PubChem CID135421522
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-hydroxy-5,5-dimethyl-2-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
SMILESCCC/C(=N\C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C13H21NO2/c1-5-6-9(14-4)12-10(15)7-13(2,3)8-11(12)16/h15H,5-8H2,1-4H3/b14-9+
InChIKeyHFPCEQZFCFXPDK-NTEUORMPSA-N
XLogP3.06
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one (CID 135421522) is 3-hydroxy-5,5-dimethyl-2-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one is CCC/C(=N\C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
The InChIKey is HFPCEQZFCFXPDK-NTEUORMPSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-6-9(14-4)12-10(15)7-13(2,3)8-11(12)16/h15H,5-8H2,1-4H3/b14-9+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one has a molecular weight of 223.32 g/mol, XLogP of 3.06, 3 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-(N-methyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135421522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).