2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one

C12H18O4 — CID 3749483

IUPAC2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one
SMILESCC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1C
InChIInChI=1S/C12H18O4/c1-6-10(7(2)13)9(15)5-12(4,16)11(6)8(3)14/h6,10-11,16H,5H2,1-4H3
InChIKeyOOUZLCNCRMFCPD-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.76
Rot. Bonds2

About 2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one

2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one (PubChem CID 3749483) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one
PubChem CID3749483
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one
SMILESCC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1C
InChIInChI=1S/C12H18O4/c1-6-10(7(2)13)9(15)5-12(4,16)11(6)8(3)14/h6,10-11,16H,5H2,1-4H3
InChIKeyOOUZLCNCRMFCPD-UHFFFAOYSA-N
XLogP0.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.76
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-3,5-dimethylcyclohexan-1-one?
The IUPAC name of 2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one (CID 3749483) is 2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one is CC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1C.
What is the InChIKey of 2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one?
The InChIKey is OOUZLCNCRMFCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-10(7(2)13)9(15)5-12(4,16)11(6)8(3)14/h6,10-11,16H,5H2,1-4H3.
What are the key properties of 2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one?
2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one has a molecular weight of 226.27 g/mol, XLogP of 0.76, 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-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 3749483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).