ethyl (E)-3-(2-formylphenyl)prop-2-enoate

C12H12O3 — CID 10013151

IUPACethyl (E)-3-(2-formylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1C=O
InChIInChI=1S/C12H12O3/c1-2-15-12(14)8-7-10-5-3-4-6-11(10)9-13/h3-9H,2H2,1H3/b8-7+
InChIKeyYTQRPRCIESSITI-BQYQJAHWSA-N
MW204.22 g/mol
LogP2.08
Rot. Bonds4

About ethyl (E)-3-(2-formylphenyl)prop-2-enoate

ethyl (E)-3-(2-formylphenyl)prop-2-enoate (PubChem CID 10013151) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl (E)-3-(2-formylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-formylphenyl)prop-2-enoate
PubChem CID10013151
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Nameethyl (E)-3-(2-formylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1C=O
InChIInChI=1S/C12H12O3/c1-2-15-12(14)8-7-10-5-3-4-6-11(10)9-13/h3-9H,2H2,1H3/b8-7+
InChIKeyYTQRPRCIESSITI-BQYQJAHWSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-formylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-formylphenyl)prop-2-enoate (CID 10013151) is ethyl (E)-3-(2-formylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-formylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-formylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccccc1C=O.
What is the InChIKey of ethyl (E)-3-(2-formylphenyl)prop-2-enoate?
The InChIKey is YTQRPRCIESSITI-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-15-12(14)8-7-10-5-3-4-6-11(10)9-13/h3-9H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-(2-formylphenyl)prop-2-enoate?
ethyl (E)-3-(2-formylphenyl)prop-2-enoate has a molecular weight of 204.22 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-formylphenyl)prop-2-enoate is sourced from PubChem (CID 10013151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).