2,2-dimethylpropanoyl 4-ethenylbenzoate

C14H16O3 — CID 57136162

IUPAC2,2-dimethylpropanoyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H16O3/c1-5-10-6-8-11(9-7-10)12(15)17-13(16)14(2,3)4/h5-9H,1H2,2-4H3
InChIKeyMVXWMCHUDHHYDA-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.06
Rot. Bonds2

About 2,2-dimethylpropanoyl 4-ethenylbenzoate

2,2-dimethylpropanoyl 4-ethenylbenzoate (PubChem CID 57136162) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 4-ethenylbenzoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 4-ethenylbenzoate
PubChem CID57136162
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2,2-dimethylpropanoyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H16O3/c1-5-10-6-8-11(9-7-10)12(15)17-13(16)14(2,3)4/h5-9H,1H2,2-4H3
InChIKeyMVXWMCHUDHHYDA-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 4-ethenylbenzoate?
The IUPAC name of 2,2-dimethylpropanoyl 4-ethenylbenzoate (CID 57136162) is 2,2-dimethylpropanoyl 4-ethenylbenzoate.
What is the SMILES notation for 2,2-dimethylpropanoyl 4-ethenylbenzoate?
The canonical SMILES for 2,2-dimethylpropanoyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethylpropanoyl 4-ethenylbenzoate?
The InChIKey is MVXWMCHUDHHYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-5-10-6-8-11(9-7-10)12(15)17-13(16)14(2,3)4/h5-9H,1H2,2-4H3.
What are the key properties of 2,2-dimethylpropanoyl 4-ethenylbenzoate?
2,2-dimethylpropanoyl 4-ethenylbenzoate has a molecular weight of 232.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 4-ethenylbenzoate is sourced from PubChem (CID 57136162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).