2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C19H27NO4 — CID 42598638

IUPAC2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(O)C(=O)N2CCCCC2)=C(C)C1=O
InChIInChI=1S/C19H27NO4/c1-12-13(2)17(22)15(14(3)16(12)21)8-9-19(4,24)18(23)20-10-6-5-7-11-20/h24H,5-11H2,1-4H3
InChIKeyDHYJSHILHSHPHP-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.33
Rot. Bonds4

About 2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 42598638) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID42598638
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(O)C(=O)N2CCCCC2)=C(C)C1=O
InChIInChI=1S/C19H27NO4/c1-12-13(2)17(22)15(14(3)16(12)21)8-9-19(4,24)18(23)20-10-6-5-7-11-20/h24H,5-11H2,1-4H3
InChIKeyDHYJSHILHSHPHP-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione 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 2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 42598638) is 2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC(C)(O)C(=O)N2CCCCC2)=C(C)C1=O.
What is the InChIKey of 2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is DHYJSHILHSHPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-12-13(2)17(22)15(14(3)16(12)21)8-9-19(4,24)18(23)20-10-6-5-7-11-20/h24H,5-11H2,1-4H3.
What are the key properties of 2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 333.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methyl-4-oxo-4-piperidin-1-ylbutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 42598638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).