2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one

C11H16O4 — CID 121221034

IUPAC2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)C1CC(C(C)=O)C(C)(O)CC1=O
InChIInChI=1S/C11H16O4/c1-6(12)8-4-9(7(2)13)11(3,15)5-10(8)14/h8-9,15H,4-5H2,1-3H3
InChIKeyLDTXKLFJGAOGQT-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.51
Rot. Bonds2

About 2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one

2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 121221034) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID121221034
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)C1CC(C(C)=O)C(C)(O)CC1=O
InChIInChI=1S/C11H16O4/c1-6(12)8-4-9(7(2)13)11(3,15)5-10(8)14/h8-9,15H,4-5H2,1-3H3
InChIKeyLDTXKLFJGAOGQT-UHFFFAOYSA-N
XLogP0.51
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.51
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 2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of 2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one (CID 121221034) is 2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for 2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for 2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one is CC(=O)C1CC(C(C)=O)C(C)(O)CC1=O.
What is the InChIKey of 2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is LDTXKLFJGAOGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-6(12)8-4-9(7(2)13)11(3,15)5-10(8)14/h8-9,15H,4-5H2,1-3H3.
What are the key properties of 2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one?
2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 212.24 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 121221034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).