diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate

C11H18O5 — CID 11096415

IUPACdiethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/CO)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-3-15-10(13)9(7-5-6-8-12)11(14)16-4-2/h5-6,9,12H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyIGTIZFALBMOHIJ-AATRIKPKSA-N
MW230.26 g/mol
LogP0.67
Rot. Bonds7

About diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate

diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate (PubChem CID 11096415) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate
PubChem CID11096415
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/CO)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-3-15-10(13)9(7-5-6-8-12)11(14)16-4-2/h5-6,9,12H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyIGTIZFALBMOHIJ-AATRIKPKSA-N
XLogP0.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate (CID 11096415) is diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate is CCOC(=O)C(C/C=C/CO)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The InChIKey is IGTIZFALBMOHIJ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-15-10(13)9(7-5-6-8-12)11(14)16-4-2/h5-6,9,12H,3-4,7-8H2,1-2H3/b6-5+.
What are the key properties of diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate?
diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate has a molecular weight of 230.26 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate is sourced from PubChem (CID 11096415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).