ethyl 4-prop-2-enoylbenzoate

C12H12O3 — CID 14093547

IUPACethyl 4-prop-2-enoylbenzoate
SMILESC=CC(=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C12H12O3/c1-3-11(13)9-5-7-10(8-6-9)12(14)15-4-2/h3,5-8H,1,4H2,2H3
InChIKeyLTOFQCVDLOBUPL-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.23
Rot. Bonds4

About ethyl 4-prop-2-enoylbenzoate

ethyl 4-prop-2-enoylbenzoate (PubChem CID 14093547) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl 4-prop-2-enoylbenzoate.

Molecular Properties

Compound Nameethyl 4-prop-2-enoylbenzoate
PubChem CID14093547
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Nameethyl 4-prop-2-enoylbenzoate
SMILESC=CC(=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C12H12O3/c1-3-11(13)9-5-7-10(8-6-9)12(14)15-4-2/h3,5-8H,1,4H2,2H3
InChIKeyLTOFQCVDLOBUPL-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.23
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 4-(3-methylbut-2-enoyl)benzoate
CID 91373668
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578
[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
CID 67790291
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of ethyl 4-prop-2-enoylbenzoate?
The IUPAC name of ethyl 4-prop-2-enoylbenzoate (CID 14093547) is ethyl 4-prop-2-enoylbenzoate.
What is the SMILES notation for ethyl 4-prop-2-enoylbenzoate?
The canonical SMILES for ethyl 4-prop-2-enoylbenzoate is C=CC(=O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-prop-2-enoylbenzoate?
The InChIKey is LTOFQCVDLOBUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-3-11(13)9-5-7-10(8-6-9)12(14)15-4-2/h3,5-8H,1,4H2,2H3.
What are the key properties of ethyl 4-prop-2-enoylbenzoate?
ethyl 4-prop-2-enoylbenzoate has a molecular weight of 204.22 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-prop-2-enoylbenzoate is sourced from PubChem (CID 14093547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).