2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid

C8H10O6 — CID 91076832

IUPAC2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid
SMILESCOC(=O)CC(C(=O)O)=C(C)C(=O)O
InChIInChI=1S/C8H10O6/c1-4(7(10)11)5(8(12)13)3-6(9)14-2/h3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyWSUPAQJKZJGIEM-UHFFFAOYSA-N
MW202.16 g/mol
LogP0.04
Rot. Bonds4

About 2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid

2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid (PubChem CID 91076832) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is 2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid
PubChem CID91076832
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid
SMILESCOC(=O)CC(C(=O)O)=C(C)C(=O)O
InChIInChI=1S/C8H10O6/c1-4(7(10)11)5(8(12)13)3-6(9)14-2/h3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyWSUPAQJKZJGIEM-UHFFFAOYSA-N
XLogP0.04
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
λ2-plumbane;4-methoxy-2-methylidene-4-oxobutanoic acid
CID 173454625
CID 87726616
CID 87726616
CID 172760784
CID 172760784
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid
CID 139815489
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560
barium(2+);hydride;methyl 3-oxobutanoate
CID 173421403
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
(E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid
CID 151184176
(E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid
CID 90117475

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid?
The IUPAC name of 2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid (CID 91076832) is 2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid.
What is the SMILES notation for 2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid?
The canonical SMILES for 2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid is COC(=O)CC(C(=O)O)=C(C)C(=O)O.
What is the InChIKey of 2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid?
The InChIKey is WSUPAQJKZJGIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6/c1-4(7(10)11)5(8(12)13)3-6(9)14-2/h3H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid?
2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid has a molecular weight of 202.16 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid is sourced from PubChem (CID 91076832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).