ethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate

C14H17NO3 — CID 135498572

IUPACethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/Cc1ccccc1)=C(\C)O
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)13(11(2)16)10-15-9-12-7-5-4-6-8-12/h4-8,10,16H,3,9H2,1-2H3/b13-11+,15-10+
InChIKeyJKJXIJIWJRBZOA-KGQZWIPFSA-N
MW247.29 g/mol
LogP2.65
Rot. Bonds5

About ethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate

ethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate (PubChem CID 135498572) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate
PubChem CID135498572
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/Cc1ccccc1)=C(\C)O
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)13(11(2)16)10-15-9-12-7-5-4-6-8-12/h4-8,10,16H,3,9H2,1-2H3/b13-11+,15-10+
InChIKeyJKJXIJIWJRBZOA-KGQZWIPFSA-N
XLogP2.65
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate (CID 135498572) is ethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/Cc1ccccc1)=C(\C)O.
What is the InChIKey of ethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate?
The InChIKey is JKJXIJIWJRBZOA-KGQZWIPFSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(17)13(11(2)16)10-15-9-12-7-5-4-6-8-12/h4-8,10,16H,3,9H2,1-2H3/b13-11+,15-10+.
What are the key properties of ethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate?
ethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate has a molecular weight of 247.29 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(benzyliminomethyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 135498572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).