5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione

C15H26O4 — CID 137402922

IUPAC5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione
SMILESCCC(C)C(O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1O
InChIInChI=1S/C15H26O4/c1-7-8(2)10(16)9-11(17)14(3,4)13(19)15(5,6)12(9)18/h8-11,16-17H,7H2,1-6H3
InChIKeyPXBJUHLQQCOXSP-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.57
Rot. Bonds3

About 5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione

5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione (PubChem CID 137402922) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione
PubChem CID137402922
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione
SMILESCCC(C)C(O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1O
InChIInChI=1S/C15H26O4/c1-7-8(2)10(16)9-11(17)14(3,4)13(19)15(5,6)12(9)18/h8-11,16-17H,7H2,1-6H3
InChIKeyPXBJUHLQQCOXSP-UHFFFAOYSA-N
XLogP1.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione?
The IUPAC name of 5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione (CID 137402922) is 5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione.
What is the SMILES notation for 5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione?
The canonical SMILES for 5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione is CCC(C)C(O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1O.
What is the InChIKey of 5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione?
The InChIKey is PXBJUHLQQCOXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-8(2)10(16)9-11(17)14(3,4)13(19)15(5,6)12(9)18/h8-11,16-17H,7H2,1-6H3.
What are the key properties of 5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione?
5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione has a molecular weight of 270.37 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione is sourced from PubChem (CID 137402922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).