2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid

C9H12O6 — CID 101281405

IUPAC2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCC)C(=O)O
InChIInChI=1S/C9H12O6/c1-3-15-7(10)4-6(9(13)14)5(2)8(11)12/h6H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeySNZASURHPHUILL-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.28
Rot. Bonds6

About 2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid

2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid (PubChem CID 101281405) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
PubChem CID101281405
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCC)C(=O)O
InChIInChI=1S/C9H12O6/c1-3-15-7(10)4-6(9(13)14)5(2)8(11)12/h6H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeySNZASURHPHUILL-UHFFFAOYSA-N
XLogP0.28
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.28
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

(2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid
CID 162957864
4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid
CID 10489613
(Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid
CID 175499778
5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid
CID 101281438
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
3-carbamoyl-2-methylidenepentanoic acid
CID 54049539
diethyl 2-carbamoylbutanedioate
CID 88798137
2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid
CID 130220032
5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 19745038
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 90183215

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid (CID 101281405) is 2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CC(=O)OCC)C(=O)O.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The InChIKey is SNZASURHPHUILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-3-15-7(10)4-6(9(13)14)5(2)8(11)12/h6H,2-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid has a molecular weight of 216.19 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 101281405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).