2-methyl-3-oxo-3-phenylpropanoate

C10H9O3- — CID 23290395

IUPAC2-methyl-3-oxo-3-phenylpropanoate
SMILESCC(C(=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C10H10O3/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1
InChIKeyVNCQTTDYACAVDT-UHFFFAOYSA-M
MW177.18 g/mol
LogP0.26
Rot. Bonds3

About 2-methyl-3-oxo-3-phenylpropanoate

2-methyl-3-oxo-3-phenylpropanoate (PubChem CID 23290395) has the molecular formula C10H9O3- and a molecular weight of 177.18 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Name2-methyl-3-oxo-3-phenylpropanoate
PubChem CID23290395
Molecular FormulaC10H9O3-
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name2-methyl-3-oxo-3-phenylpropanoate
SMILESCC(C(=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C10H10O3/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1
InChIKeyVNCQTTDYACAVDT-UHFFFAOYSA-M
XLogP0.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-oxo-3-phenylpropanethioamide
CID 91606051
N-hydroxy-2-methyl-3-oxo-3-phenylpropanamide
CID 3725961
dialuminum;tris(2-hydroxypropanoate);tribenzoate
CID 70022371
2-methyl-1,5-diphenylpentane-1,3,5-trione
CID 14303545
sodium 2-benzoylbutanoate
CID 67926417
aluminum tris(2-benzoylbutanoate)
CID 157191981
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione
CID 150157788
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
CID 70173692

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-phenylpropanoate?
The IUPAC name of 2-methyl-3-oxo-3-phenylpropanoate (CID 23290395) is 2-methyl-3-oxo-3-phenylpropanoate.
What is the SMILES notation for 2-methyl-3-oxo-3-phenylpropanoate?
The canonical SMILES for 2-methyl-3-oxo-3-phenylpropanoate is CC(C(=O)[O-])C(=O)c1ccccc1.
What is the InChIKey of 2-methyl-3-oxo-3-phenylpropanoate?
The InChIKey is VNCQTTDYACAVDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O3/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1.
What are the key properties of 2-methyl-3-oxo-3-phenylpropanoate?
2-methyl-3-oxo-3-phenylpropanoate has a molecular weight of 177.18 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 23290395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).