4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid

C10H16O6 — CID 54350286

IUPAC4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(COC)=C(COC)C(=O)O
InChIInChI=1S/C10H16O6/c1-4-16-10(13)8(6-15-3)7(5-14-2)9(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyUFFYEMKXIQPCQU-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.22
Rot. Bonds7

About 4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid

4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid (PubChem CID 54350286) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid
PubChem CID54350286
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(COC)=C(COC)C(=O)O
InChIInChI=1S/C10H16O6/c1-4-16-10(13)8(6-15-3)7(5-14-2)9(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyUFFYEMKXIQPCQU-UHFFFAOYSA-N
XLogP0.22
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2,3-bis(methoxymethyl)but-2-enedioic acid
CID 154153202
ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
CID 172843337
CID 172843337
CID 159370772
CID 159370772
3-ethoxycarbonyl-2-ethylnon-2-enoic acid
CID 154262038
ethyl 2-amino-2-(2-methoxyacetyl)oxyiminoacetate
CID 112756193
ethyl 2-propan-2-ylidenehexanoate
CID 12572598
ethanol;ethyl 2-methoxyacetate;2-methoxyacetic acid
CID 159692110
ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
CID 90233664
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
(2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid
CID 54721862

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid (CID 54350286) is 4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid is CCOC(=O)C(COC)=C(COC)C(=O)O.
What is the InChIKey of 4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid?
The InChIKey is UFFYEMKXIQPCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-4-16-10(13)8(6-15-3)7(5-14-2)9(11)12/h4-6H2,1-3H3,(H,11,12).
What are the key properties of 4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid?
4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid has a molecular weight of 232.23 g/mol, XLogP of 0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54350286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).