methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate

C15H18O3 — CID 141326598

IUPACmethyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1ccc(CC(C)=C=O)cc1
InChIInChI=1S/C15H18O3/c1-11(10-16)9-12-5-7-13(8-6-12)15(2,3)14(17)18-4/h5-8H,9H2,1-4H3
InChIKeyNMDAQMCQRSEFFY-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.46
Rot. Bonds4

About methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate

methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate (PubChem CID 141326598) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate
PubChem CID141326598
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1ccc(CC(C)=C=O)cc1
InChIInChI=1S/C15H18O3/c1-11(10-16)9-12-5-7-13(8-6-12)15(2,3)14(17)18-4/h5-8H,9H2,1-4H3
InChIKeyNMDAQMCQRSEFFY-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-2-[4-(methylaminomethyl)phenyl]propanoate
CID 143449159
ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate
CID 142893315
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
CID 156541712
methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
methyl 2-methyl-2-(4-sulfanylphenyl)propanoate
CID 69138846
methyl 2-[4-[[2-(4-ethylsulfanylphenyl)acetyl]amino]phenyl]-2-methylpropanoate
CID 145231777
4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
CID 122032650
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
methyl 2-[4-(methoxymethoxy)phenyl]-2-methylpropanoate
CID 172804788
methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate
CID 57073145
methyl 2-methyl-2-pyridin-4-ylpropanoate
CID 57421204

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate?
The IUPAC name of methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate (CID 141326598) is methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate is COC(=O)C(C)(C)c1ccc(CC(C)=C=O)cc1.
What is the InChIKey of methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate?
The InChIKey is NMDAQMCQRSEFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-11(10-16)9-12-5-7-13(8-6-12)15(2,3)14(17)18-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate?
methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate has a molecular weight of 246.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate is sourced from PubChem (CID 141326598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).