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

C19H22O4 — CID 3328419

IUPAC2,4-diacetyl-5-hydroxy-5-methyl-3-(2-phenylethenyl)cyclohexan-1-one
SMILESCC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1C=Cc1ccccc1
InChIInChI=1S/C19H22O4/c1-12(20)17-15(10-9-14-7-5-4-6-8-14)18(13(2)21)19(3,23)11-16(17)22/h4-10,15,17-18,23H,11H2,1-3H3
InChIKeyYHXCGSKXQOACAT-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.45
Rot. Bonds4

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

2,4-diacetyl-5-hydroxy-5-methyl-3-(2-phenylethenyl)cyclohexan-1-one (PubChem CID 3328419) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2,4-diacetyl-5-hydroxy-5-methyl-3-(2-phenylethenyl)cyclohexan-1-one.

Molecular Properties

Compound Name2,4-diacetyl-5-hydroxy-5-methyl-3-(2-phenylethenyl)cyclohexan-1-one
PubChem CID3328419
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2,4-diacetyl-5-hydroxy-5-methyl-3-(2-phenylethenyl)cyclohexan-1-one
SMILESCC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1C=Cc1ccccc1
InChIInChI=1S/C19H22O4/c1-12(20)17-15(10-9-14-7-5-4-6-8-14)18(13(2)21)19(3,23)11-16(17)22/h4-10,15,17-18,23H,11H2,1-3H3
InChIKeyYHXCGSKXQOACAT-UHFFFAOYSA-N
XLogP2.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.45
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-(2-phenylethenyl)cyclohexan-1-one?
The IUPAC name of 2,4-diacetyl-5-hydroxy-5-methyl-3-(2-phenylethenyl)cyclohexan-1-one (CID 3328419) is 2,4-diacetyl-5-hydroxy-5-methyl-3-(2-phenylethenyl)cyclohexan-1-one.
What is the SMILES notation for 2,4-diacetyl-5-hydroxy-5-methyl-3-(2-phenylethenyl)cyclohexan-1-one?
The canonical SMILES for 2,4-diacetyl-5-hydroxy-5-methyl-3-(2-phenylethenyl)cyclohexan-1-one is CC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1C=Cc1ccccc1.
What is the InChIKey of 2,4-diacetyl-5-hydroxy-5-methyl-3-(2-phenylethenyl)cyclohexan-1-one?
The InChIKey is YHXCGSKXQOACAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-12(20)17-15(10-9-14-7-5-4-6-8-14)18(13(2)21)19(3,23)11-16(17)22/h4-10,15,17-18,23H,11H2,1-3H3.
What are the key properties of 2,4-diacetyl-5-hydroxy-5-methyl-3-(2-phenylethenyl)cyclohexan-1-one?
2,4-diacetyl-5-hydroxy-5-methyl-3-(2-phenylethenyl)cyclohexan-1-one has a molecular weight of 314.38 g/mol, XLogP of 2.45, 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-(2-phenylethenyl)cyclohexan-1-one is sourced from PubChem (CID 3328419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).