3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

C13H18O4 — CID 70584152

IUPAC3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(C)(C)C(=O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C13H18O4/c1-6(2)9(14)8-10(15)7(3)11(16)13(4,5)12(8)17/h6,15-16H,1-5H3
InChIKeyJUZJNOPCRHZNSG-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.46
Rot. Bonds2

About 3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 70584152) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID70584152
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(C)(C)C(=O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C13H18O4/c1-6(2)9(14)8-10(15)7(3)11(16)13(4,5)12(8)17/h6,15-16H,1-5H3
InChIKeyJUZJNOPCRHZNSG-UHFFFAOYSA-N
XLogP2.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-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 3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (CID 70584152) is 3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is CC1=C(O)C(C)(C)C(=O)C(C(=O)C(C)C)=C1O.
What is the InChIKey of 3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is JUZJNOPCRHZNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-6(2)9(14)8-10(15)7(3)11(16)13(4,5)12(8)17/h6,15-16H,1-5H3.
What are the key properties of 3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 238.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70584152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).