5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

C25H36O6 — CID 71503412

IUPAC5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C25H36O6/c1-12(2)11-13(14-16(26)22(3,4)20(30)23(5,6)17(14)27)15-18(28)24(7,8)21(31)25(9,10)19(15)29/h12-13,26,28H,11H2,1-10H3
InChIKeyDTGVHLBCMZQKBB-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.68
Rot. Bonds4

About 5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 71503412) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is 5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID71503412
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C25H36O6/c1-12(2)11-13(14-16(26)22(3,4)20(30)23(5,6)17(14)27)15-18(28)24(7,8)21(31)25(9,10)19(15)29/h12-13,26,28H,11H2,1-10H3
InChIKeyDTGVHLBCMZQKBB-UHFFFAOYSA-N
XLogP4.68
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-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 5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 71503412) is 5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is CC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is DTGVHLBCMZQKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O6/c1-12(2)11-13(14-16(26)22(3,4)20(30)23(5,6)17(14)27)15-18(28)24(7,8)21(31)25(9,10)19(15)29/h12-13,26,28H,11H2,1-10H3.
What are the key properties of 5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 432.56 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-3-methylbutyl]-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 71503412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).