ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate

C14H16O3 — CID 57427552

IUPACethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1ccccc1C=O)CC
InChIInChI=1S/C14H16O3/c1-3-11(14(16)17-4-2)9-12-7-5-6-8-13(12)10-15/h5-10H,3-4H2,1-2H3/b11-9+
InChIKeyIJPXGTYIRQDKNM-PKNBQFBNSA-N
MW232.28 g/mol
LogP2.86
Rot. Bonds5

About ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate

ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate (PubChem CID 57427552) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate
PubChem CID57427552
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1ccccc1C=O)CC
InChIInChI=1S/C14H16O3/c1-3-11(14(16)17-4-2)9-12-7-5-6-8-13(12)10-15/h5-10H,3-4H2,1-2H3/b11-9+
InChIKeyIJPXGTYIRQDKNM-PKNBQFBNSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.86
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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Related Compounds

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CID 67905028
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CID 161000803
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
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ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate
CID 102329374
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227
ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate
CID 102349287
3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde
CID 143951365
ethyl (Z)-2-amino-3-(2-methylphenyl)prop-2-enoate
CID 12904653
ethyl 2-ethyl-4-phenylpent-2-enoate
CID 123338226
ethyl (2-formylphenoxy)methyl carbonate
CID 87319171
ethyl 2-fluoro-2-(2-formylphenoxy)acetate
CID 146450641
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CID 11369236

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate?
The IUPAC name of ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate (CID 57427552) is ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate.
What is the SMILES notation for ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate?
The canonical SMILES for ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate is CCOC(=O)/C(=C/c1ccccc1C=O)CC.
What is the InChIKey of ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate?
The InChIKey is IJPXGTYIRQDKNM-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-11(14(16)17-4-2)9-12-7-5-6-8-13(12)10-15/h5-10H,3-4H2,1-2H3/b11-9+.
What are the key properties of ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate?
ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate has a molecular weight of 232.28 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate is sourced from PubChem (CID 57427552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).