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

C15H24O4 — CID 59518430

IUPAC6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(C)CC(O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C15H24O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8-10,16H,7H2,1-6H3
InChIKeyQULNWSCBVFUVOI-UHFFFAOYSA-N
MW268.35 g/mol
LogP1.78
Rot. Bonds3

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

6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 59518430) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID59518430
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(C)CC(O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C15H24O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8-10,16H,7H2,1-6H3
InChIKeyQULNWSCBVFUVOI-UHFFFAOYSA-N
XLogP1.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
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 6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 59518430) is 6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CC(C)CC(O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is QULNWSCBVFUVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8-10,16H,7H2,1-6H3.
What are the key properties of 6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 268.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 59518430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).