ethyl 4-(3-methylbut-2-enoyl)benzoate

C14H16O3 — CID 91373668

IUPACethyl 4-(3-methylbut-2-enoyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)C=C(C)C)cc1
InChIInChI=1S/C14H16O3/c1-4-17-14(16)12-7-5-11(6-8-12)13(15)9-10(2)3/h5-9H,4H2,1-3H3
InChIKeyKASTXUCZMJSFJN-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.01
Rot. Bonds4

About ethyl 4-(3-methylbut-2-enoyl)benzoate

ethyl 4-(3-methylbut-2-enoyl)benzoate (PubChem CID 91373668) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 4-(3-methylbut-2-enoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-methylbut-2-enoyl)benzoate
PubChem CID91373668
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 4-(3-methylbut-2-enoyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)C=C(C)C)cc1
InChIInChI=1S/C14H16O3/c1-4-17-14(16)12-7-5-11(6-8-12)13(15)9-10(2)3/h5-9H,4H2,1-3H3
InChIKeyKASTXUCZMJSFJN-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.01
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-prop-2-enoylbenzoate
CID 14093547
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
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 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate
CID 170857381
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(dichloro-λ3-iodanyl)benzoate
CID 146169313
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
butane;ethyl 4-aminobenzoate
CID 67389405
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylbut-2-enoyl)benzoate?
The IUPAC name of ethyl 4-(3-methylbut-2-enoyl)benzoate (CID 91373668) is ethyl 4-(3-methylbut-2-enoyl)benzoate.
What is the SMILES notation for ethyl 4-(3-methylbut-2-enoyl)benzoate?
The canonical SMILES for ethyl 4-(3-methylbut-2-enoyl)benzoate is CCOC(=O)c1ccc(C(=O)C=C(C)C)cc1.
What is the InChIKey of ethyl 4-(3-methylbut-2-enoyl)benzoate?
The InChIKey is KASTXUCZMJSFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-4-17-14(16)12-7-5-11(6-8-12)13(15)9-10(2)3/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-(3-methylbut-2-enoyl)benzoate?
ethyl 4-(3-methylbut-2-enoyl)benzoate has a molecular weight of 232.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylbut-2-enoyl)benzoate is sourced from PubChem (CID 91373668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).