2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one

C20H26O4 — CID 2890919

IUPAC2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one
SMILESCC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C20H26O4/c1-11(2)14-6-8-15(9-7-14)18-17(12(3)21)16(23)10-20(5,24)19(18)13(4)22/h6-9,11,17-19,24H,10H2,1-5H3
InChIKeyVRYIVWIJBOQOBG-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.03
Rot. Bonds4

About 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one

2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one (PubChem CID 2890919) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one
PubChem CID2890919
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one
SMILESCC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C20H26O4/c1-11(2)14-6-8-15(9-7-14)18-17(12(3)21)16(23)10-20(5,24)19(18)13(4)22/h6-9,11,17-19,24H,10H2,1-5H3
InChIKeyVRYIVWIJBOQOBG-UHFFFAOYSA-N
XLogP3.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.03
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-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one?
The IUPAC name of 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one (CID 2890919) is 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one.
What is the SMILES notation for 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one?
The canonical SMILES for 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one is CC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccc(C(C)C)cc1.
What is the InChIKey of 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one?
The InChIKey is VRYIVWIJBOQOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)14-6-8-15(9-7-14)18-17(12(3)21)16(23)10-20(5,24)19(18)13(4)22/h6-9,11,17-19,24H,10H2,1-5H3.
What are the key properties of 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one?
2,4-diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one has a molecular weight of 330.42 g/mol, XLogP of 3.03, 4 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-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one is sourced from PubChem (CID 2890919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).