diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate

C10H16O5 — CID 88755998

IUPACdiethyl (E)-2-ethyl-3-hydroxybut-2-enedioate
SMILESCCOC(=O)/C(O)=C(/CC)C(=O)OCC
InChIInChI=1S/C10H16O5/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h11H,4-6H2,1-3H3/b8-7+
InChIKeyYOMVURIMDGOWLR-BQYQJAHWSA-N
MW216.23 g/mol
LogP1.33
Rot. Bonds5

About diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate

diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate (PubChem CID 88755998) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-ethyl-3-hydroxybut-2-enedioate
PubChem CID88755998
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namediethyl (E)-2-ethyl-3-hydroxybut-2-enedioate
SMILESCCOC(=O)/C(O)=C(/CC)C(=O)OCC
InChIInChI=1S/C10H16O5/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h11H,4-6H2,1-3H3/b8-7+
InChIKeyYOMVURIMDGOWLR-BQYQJAHWSA-N
XLogP1.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate?
The IUPAC name of diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate (CID 88755998) is diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate?
The canonical SMILES for diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate is CCOC(=O)/C(O)=C(/CC)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate?
The InChIKey is YOMVURIMDGOWLR-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h11H,4-6H2,1-3H3/b8-7+.
What are the key properties of diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate?
diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate has a molecular weight of 216.23 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate is sourced from PubChem (CID 88755998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).