3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one

C15H25N2O2+ — CID 135475030

IUPAC3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CC2CC[NH2+]CC2)=C(O)C1
InChIInChI=1S/C15H24N2O2/c1-15(2)7-13(18)12(14(19)8-15)10-17-9-11-3-5-16-6-4-11/h10-11,16,18H,3-9H2,1-2H3/p+1/b17-10+
InChIKeyHEHMEOGDKHIDON-LICLKQGHSA-O
MW265.38 g/mol
LogP1.23
Rot. Bonds3

About 3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135475030) has the molecular formula C15H25N2O2+ and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135475030
Molecular FormulaC15H25N2O2+
Molecular Weight265.38 g/mol
Exact Mass265.19
IUPAC Name3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CC2CC[NH2+]CC2)=C(O)C1
InChIInChI=1S/C15H24N2O2/c1-15(2)7-13(18)12(14(19)8-15)10-17-9-11-3-5-16-6-4-11/h10-11,16,18H,3-9H2,1-2H3/p+1/b17-10+
InChIKeyHEHMEOGDKHIDON-LICLKQGHSA-O
XLogP1.23
TPSA66.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)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-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one (CID 135475030) is 3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CC2CC[NH2+]CC2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is HEHMEOGDKHIDON-LICLKQGHSA-O. The full InChI is InChI=1S/C15H24N2O2/c1-15(2)7-13(18)12(14(19)8-15)10-17-9-11-3-5-16-6-4-11/h10-11,16,18H,3-9H2,1-2H3/p+1/b17-10+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 265.38 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135475030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).