dimethyl (E)-2,3-dihydroxybut-2-enedioate

C6H8O6 — CID 54699194

IUPACdimethyl (E)-2,3-dihydroxybut-2-enedioate
SMILESCOC(=O)/C(O)=C(\O)C(=O)OC
InChIInChI=1S/C6H8O6/c1-11-5(9)3(7)4(8)6(10)12-2/h7-8H,1-2H3/b4-3+
InChIKeyHMPNVUONVWQKFY-ONEGZZNKSA-N
MW176.12 g/mol
LogP-0.34
Rot. Bonds2

About dimethyl (E)-2,3-dihydroxybut-2-enedioate

dimethyl (E)-2,3-dihydroxybut-2-enedioate (PubChem CID 54699194) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is dimethyl (E)-2,3-dihydroxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2,3-dihydroxybut-2-enedioate
PubChem CID54699194
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Namedimethyl (E)-2,3-dihydroxybut-2-enedioate
SMILESCOC(=O)/C(O)=C(\O)C(=O)OC
InChIInChI=1S/C6H8O6/c1-11-5(9)3(7)4(8)6(10)12-2/h7-8H,1-2H3/b4-3+
InChIKeyHMPNVUONVWQKFY-ONEGZZNKSA-N
XLogP-0.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2,3-dihydroxybut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2,3-dihydroxybut-2-enedioate?
The IUPAC name of dimethyl (E)-2,3-dihydroxybut-2-enedioate (CID 54699194) is dimethyl (E)-2,3-dihydroxybut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2,3-dihydroxybut-2-enedioate?
The canonical SMILES for dimethyl (E)-2,3-dihydroxybut-2-enedioate is COC(=O)/C(O)=C(\O)C(=O)OC.
What is the InChIKey of dimethyl (E)-2,3-dihydroxybut-2-enedioate?
The InChIKey is HMPNVUONVWQKFY-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8O6/c1-11-5(9)3(7)4(8)6(10)12-2/h7-8H,1-2H3/b4-3+.
What are the key properties of dimethyl (E)-2,3-dihydroxybut-2-enedioate?
dimethyl (E)-2,3-dihydroxybut-2-enedioate has a molecular weight of 176.12 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2,3-dihydroxybut-2-enedioate is sourced from PubChem (CID 54699194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).