dimethyl (Z)-2-hydroxybut-2-enedioate

C6H8O5 — CID 59764327

IUPACdimethyl (Z)-2-hydroxybut-2-enedioate
SMILESCOC(=O)/C=C(\O)C(=O)OC
InChIInChI=1S/C6H8O5/c1-10-5(8)3-4(7)6(9)11-2/h3,7H,1-2H3/b4-3-
InChIKeyBAPVQDFPFGCSEC-ARJAWSKDSA-N
MW160.12 g/mol
LogP-0.23
Rot. Bonds2

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

dimethyl (Z)-2-hydroxybut-2-enedioate (PubChem CID 59764327) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is dimethyl (Z)-2-hydroxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-hydroxybut-2-enedioate
PubChem CID59764327
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Namedimethyl (Z)-2-hydroxybut-2-enedioate
SMILESCOC(=O)/C=C(\O)C(=O)OC
InChIInChI=1S/C6H8O5/c1-10-5(8)3-4(7)6(9)11-2/h3,7H,1-2H3/b4-3-
InChIKeyBAPVQDFPFGCSEC-ARJAWSKDSA-N
XLogP-0.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-0.23
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 dimethyl (Z)-2-hydroxybut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-hydroxybut-2-enedioate (CID 59764327) is dimethyl (Z)-2-hydroxybut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-hydroxybut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-hydroxybut-2-enedioate is COC(=O)/C=C(\O)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-hydroxybut-2-enedioate?
The InChIKey is BAPVQDFPFGCSEC-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H8O5/c1-10-5(8)3-4(7)6(9)11-2/h3,7H,1-2H3/b4-3-.
What are the key properties of dimethyl (Z)-2-hydroxybut-2-enedioate?
dimethyl (Z)-2-hydroxybut-2-enedioate has a molecular weight of 160.12 g/mol, XLogP of -0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-hydroxybut-2-enedioate is sourced from PubChem (CID 59764327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).