(2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid

C8H10O6 — CID 20831806

IUPAC(2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid
SMILESCCOC(=O)/C=C(\CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O6/c1-2-14-7(11)4-5(8(12)13)3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,12,13)/b5-4+
InChIKeyANIDMCPGEUWERH-SNAWJCMRSA-N
MW202.16 g/mol
LogP0.04
Rot. Bonds5

About (2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid

(2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid (PubChem CID 20831806) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is (2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid.

Molecular Properties

Compound Name(2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid
PubChem CID20831806
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name(2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid
SMILESCCOC(=O)/C=C(\CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O6/c1-2-14-7(11)4-5(8(12)13)3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,12,13)/b5-4+
InChIKeyANIDMCPGEUWERH-SNAWJCMRSA-N
XLogP0.04
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 50.04
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 (2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid?
The IUPAC name of (2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid (CID 20831806) is (2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid.
What is the SMILES notation for (2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid?
The canonical SMILES for (2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid is CCOC(=O)/C=C(\CC(=O)O)C(=O)O.
What is the InChIKey of (2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid?
The InChIKey is ANIDMCPGEUWERH-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H10O6/c1-2-14-7(11)4-5(8(12)13)3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,12,13)/b5-4+.
What are the key properties of (2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid?
(2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid has a molecular weight of 202.16 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid is sourced from PubChem (CID 20831806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).