(E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid

C7H8O6 — CID 5281932

IUPAC(E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
SMILESCOC(=O)C/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+
InChIKeyMRNZYUAGJLJQAM-DUXPYHPUSA-N
MW188.13 g/mol
LogP-0.35
Rot. Bonds4

About (E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid

(E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid (PubChem CID 5281932) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is (E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
PubChem CID5281932
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name(E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
SMILESCOC(=O)C/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+
InChIKeyMRNZYUAGJLJQAM-DUXPYHPUSA-N
XLogP-0.35
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid?
The IUPAC name of (E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid (CID 5281932) is (E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid is COC(=O)C/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid?
The InChIKey is MRNZYUAGJLJQAM-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+.
What are the key properties of (E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid?
(E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid has a molecular weight of 188.13 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid is sourced from PubChem (CID 5281932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).