(E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid

C6H8O6 — CID 87446125

IUPAC(E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid
SMILESCC(O)(O)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C6H8O6/c1-6(11,12)3(5(9)10)2-4(7)8/h2,11-12H,1H3,(H,7,8)(H,9,10)/b3-2-
InChIKeyJMJCBJDLERTTKJ-IHWYPQMZSA-N
MW176.12 g/mol
LogP-1.22
Rot. Bonds3

About (E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid

(E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid (PubChem CID 87446125) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is (E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid
PubChem CID87446125
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name(E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid
SMILESCC(O)(O)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C6H8O6/c1-6(11,12)3(5(9)10)2-4(7)8/h2,11-12H,1H3,(H,7,8)(H,9,10)/b3-2-
InChIKeyJMJCBJDLERTTKJ-IHWYPQMZSA-N
XLogP-1.22
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid?
The IUPAC name of (E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid (CID 87446125) is (E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid is CC(O)(O)/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid?
The InChIKey is JMJCBJDLERTTKJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C6H8O6/c1-6(11,12)3(5(9)10)2-4(7)8/h2,11-12H,1H3,(H,7,8)(H,9,10)/b3-2-.
What are the key properties of (E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid?
(E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid has a molecular weight of 176.12 g/mol, XLogP of -1.22, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid is sourced from PubChem (CID 87446125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).