diethyl (Z)-2-hydroxybut-2-enedioate

C8H12O5 — CID 54676712

IUPACdiethyl (Z)-2-hydroxybut-2-enedioate
SMILESCCOC(=O)/C=C(\O)C(=O)OCC
InChIInChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h5,9H,3-4H2,1-2H3/b6-5-
InChIKeyJILRCVQYCFULEY-WAYWQWQTSA-N
MW188.18 g/mol
LogP0.55
Rot. Bonds4

About diethyl (Z)-2-hydroxybut-2-enedioate

diethyl (Z)-2-hydroxybut-2-enedioate (PubChem CID 54676712) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is diethyl (Z)-2-hydroxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-hydroxybut-2-enedioate
PubChem CID54676712
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namediethyl (Z)-2-hydroxybut-2-enedioate
SMILESCCOC(=O)/C=C(\O)C(=O)OCC
InChIInChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h5,9H,3-4H2,1-2H3/b6-5-
InChIKeyJILRCVQYCFULEY-WAYWQWQTSA-N
XLogP0.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.55
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 (Z)-2-hydroxybut-2-enedioate?
The IUPAC name of diethyl (Z)-2-hydroxybut-2-enedioate (CID 54676712) is diethyl (Z)-2-hydroxybut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-hydroxybut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-hydroxybut-2-enedioate is CCOC(=O)/C=C(\O)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-hydroxybut-2-enedioate?
The InChIKey is JILRCVQYCFULEY-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h5,9H,3-4H2,1-2H3/b6-5-.
What are the key properties of diethyl (Z)-2-hydroxybut-2-enedioate?
diethyl (Z)-2-hydroxybut-2-enedioate has a molecular weight of 188.18 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-hydroxybut-2-enedioate is sourced from PubChem (CID 54676712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).