methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate

C12H12O5 — CID 174535402

IUPACmethoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
SMILESCOC(=O)OC(=O)C(C)C(=O)c1ccccc1
InChIInChI=1S/C12H12O5/c1-8(11(14)17-12(15)16-2)10(13)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyMYHQMMDIQJQSLP-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.82
Rot. Bonds3

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

methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate (PubChem CID 174535402) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
PubChem CID174535402
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Namemethoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
SMILESCOC(=O)OC(=O)C(C)C(=O)c1ccccc1
InChIInChI=1S/C12H12O5/c1-8(11(14)17-12(15)16-2)10(13)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyMYHQMMDIQJQSLP-UHFFFAOYSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
CID 70173692
methoxycarbonyl 2-phenoxypropanoate
CID 174370299
N-hydroxy-2-methyl-3-oxo-3-phenylpropanamide
CID 3725961
2-methyl-3-oxo-3-phenylpropanethioamide
CID 91606051
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799
methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 164938680
2-methyl-1,5-diphenylpentane-1,3,5-trione
CID 14303545
(2R,3R)-2-amino-3-methoxy-1-phenylbutan-1-one
CID 99867988
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate?
The IUPAC name of methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate (CID 174535402) is methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate.
What is the SMILES notation for methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate?
The canonical SMILES for methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate is COC(=O)OC(=O)C(C)C(=O)c1ccccc1.
What is the InChIKey of methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate?
The InChIKey is MYHQMMDIQJQSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-8(11(14)17-12(15)16-2)10(13)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate?
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate has a molecular weight of 236.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 174535402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).