ethyl 2-(2-methylprop-2-enoyl)benzoate

C13H14O3 — CID 146010272

IUPACethyl 2-(2-methylprop-2-enoyl)benzoate
SMILESC=C(C)C(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C13H14O3/c1-4-16-13(15)11-8-6-5-7-10(11)12(14)9(2)3/h5-8H,2,4H2,1,3H3
InChIKeyQTXLNYVHXMGSMC-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.62
Rot. Bonds4

About ethyl 2-(2-methylprop-2-enoyl)benzoate

ethyl 2-(2-methylprop-2-enoyl)benzoate (PubChem CID 146010272) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl 2-(2-methylprop-2-enoyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-methylprop-2-enoyl)benzoate
PubChem CID146010272
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl 2-(2-methylprop-2-enoyl)benzoate
SMILESC=C(C)C(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C13H14O3/c1-4-16-13(15)11-8-6-5-7-10(11)12(14)9(2)3/h5-8H,2,4H2,1,3H3
InChIKeyQTXLNYVHXMGSMC-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate
CID 10512902
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
CID 89246806
CID 89246806
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
acetic acid;ethyl 2-ethylbenzoate
CID 162337312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylprop-2-enoyl)benzoate?
The IUPAC name of ethyl 2-(2-methylprop-2-enoyl)benzoate (CID 146010272) is ethyl 2-(2-methylprop-2-enoyl)benzoate.
What is the SMILES notation for ethyl 2-(2-methylprop-2-enoyl)benzoate?
The canonical SMILES for ethyl 2-(2-methylprop-2-enoyl)benzoate is C=C(C)C(=O)c1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-methylprop-2-enoyl)benzoate?
The InChIKey is QTXLNYVHXMGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-4-16-13(15)11-8-6-5-7-10(11)12(14)9(2)3/h5-8H,2,4H2,1,3H3.
What are the key properties of ethyl 2-(2-methylprop-2-enoyl)benzoate?
ethyl 2-(2-methylprop-2-enoyl)benzoate has a molecular weight of 218.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylprop-2-enoyl)benzoate is sourced from PubChem (CID 146010272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).