2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione

C12H14O3 — CID 174851093

IUPAC2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione
SMILESCCC(O)(C(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-3-12(15,9(2)13)11(14)10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3
InChIKeyQSOMHDIFPMQUEG-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.60
Rot. Bonds4

About 2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione

2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione (PubChem CID 174851093) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione
PubChem CID174851093
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione
SMILESCCC(O)(C(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-3-12(15,9(2)13)11(14)10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3
InChIKeyQSOMHDIFPMQUEG-UHFFFAOYSA-N
XLogP1.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037
2-benzoyl-2-fluorobutanoic acid
CID 57285727
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione
CID 123830583
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
1-phenylethanone;2,2,2-tribromo-1-phenylethanone
CID 23466177
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione?
The IUPAC name of 2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione (CID 174851093) is 2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione is CCC(O)(C(C)=O)C(=O)c1ccccc1.
What is the InChIKey of 2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione?
The InChIKey is QSOMHDIFPMQUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-12(15,9(2)13)11(14)10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3.
What are the key properties of 2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione?
2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione has a molecular weight of 206.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione is sourced from PubChem (CID 174851093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).