ethyl (E)-3-(4-acetylphenyl)prop-2-enoate

C13H14O3 — CID 10867741

IUPACethyl (E)-3-(4-acetylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H14O3/c1-3-16-13(15)9-6-11-4-7-12(8-5-11)10(2)14/h4-9H,3H2,1-2H3/b9-6+
InChIKeyZENGWHBUYJFBQT-RMKNXTFCSA-N
MW218.25 g/mol
LogP2.47
Rot. Bonds4

About ethyl (E)-3-(4-acetylphenyl)prop-2-enoate

ethyl (E)-3-(4-acetylphenyl)prop-2-enoate (PubChem CID 10867741) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl (E)-3-(4-acetylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-acetylphenyl)prop-2-enoate
PubChem CID10867741
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl (E)-3-(4-acetylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H14O3/c1-3-16-13(15)9-6-11-4-7-12(8-5-11)10(2)14/h4-9H,3H2,1-2H3/b9-6+
InChIKeyZENGWHBUYJFBQT-RMKNXTFCSA-N
XLogP2.47
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 ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-acetylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-acetylphenyl)prop-2-enoate (CID 10867741) is ethyl (E)-3-(4-acetylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-acetylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-acetylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl (E)-3-(4-acetylphenyl)prop-2-enoate?
The InChIKey is ZENGWHBUYJFBQT-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-16-13(15)9-6-11-4-7-12(8-5-11)10(2)14/h4-9H,3H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-3-(4-acetylphenyl)prop-2-enoate?
ethyl (E)-3-(4-acetylphenyl)prop-2-enoate has a molecular weight of 218.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-acetylphenyl)prop-2-enoate is sourced from PubChem (CID 10867741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).