2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid

C8H8O8 — CID 88843467

IUPAC2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid
SMILESO=C(O)COC(=O)C=C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H8O8/c9-5(10)1-4(8(14)15)2-7(13)16-3-6(11)12/h2H,1,3H2,(H,9,10)(H,11,12)(H,14,15)
InChIKeyGWILPMXRNJHWHT-UHFFFAOYSA-N
MW232.14 g/mol
LogP-0.90
Rot. Bonds6

About 2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid

2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid (PubChem CID 88843467) has the molecular formula C8H8O8 and a molecular weight of 232.14 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid.

Molecular Properties

Compound Name2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid
PubChem CID88843467
Molecular FormulaC8H8O8
Molecular Weight232.14 g/mol
Exact Mass232.02
IUPAC Name2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid
SMILESO=C(O)COC(=O)C=C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H8O8/c9-5(10)1-4(8(14)15)2-7(13)16-3-6(11)12/h2H,1,3H2,(H,9,10)(H,11,12)(H,14,15)
InChIKeyGWILPMXRNJHWHT-UHFFFAOYSA-N
XLogP-0.90
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid
CID 5280779
(2Z)-2-[2-(hydroxyamino)-2-oxoethylidene]butanedioic acid
CID 163903254
(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid
CID 174870644
(Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 125477792
(2Z)-2-(fluoromethylidene)butanedioic acid
CID 155605654
(2Z)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 89292374
(2E)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 5362877
2-(formyloxymethylidene)butanedioic acid
CID 58283072
but-2-ene-1,2,4-tricarboxylic acid
CID 57041970
benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175105263
pent-2-enedioic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175202783
2-hexa-2,4-dienoyloxyacetic acid
CID 90794032

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid?
The IUPAC name of 2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid (CID 88843467) is 2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid.
What is the SMILES notation for 2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid?
The canonical SMILES for 2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid is O=C(O)COC(=O)C=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid?
The InChIKey is GWILPMXRNJHWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O8/c9-5(10)1-4(8(14)15)2-7(13)16-3-6(11)12/h2H,1,3H2,(H,9,10)(H,11,12)(H,14,15).
What are the key properties of 2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid?
2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid has a molecular weight of 232.14 g/mol, XLogP of -0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethoxy)-2-oxoethylidene]butanedioic acid is sourced from PubChem (CID 88843467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).