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

C12H18O7 — CID 22289138

IUPAC2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCOC)(CC(=O)OCC)C(=O)O
InChIInChI=1S/C12H18O7/c1-4-19-9(13)7-12(11(16)17,5-6-18-3)8(2)10(14)15/h2,4-7H2,1,3H3,(H,14,15)(H,16,17)
InChIKeyWGMHIESDCHQMQO-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.69
Rot. Bonds9

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

2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid (PubChem CID 22289138) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid
PubChem CID22289138
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCOC)(CC(=O)OCC)C(=O)O
InChIInChI=1S/C12H18O7/c1-4-19-9(13)7-12(11(16)17,5-6-18-3)8(2)10(14)15/h2,4-7H2,1,3H3,(H,14,15)(H,16,17)
InChIKeyWGMHIESDCHQMQO-UHFFFAOYSA-N
XLogP0.69
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid (CID 22289138) is 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCOC)(CC(=O)OCC)C(=O)O.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid?
The InChIKey is WGMHIESDCHQMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-4-19-9(13)7-12(11(16)17,5-6-18-3)8(2)10(14)15/h2,4-7H2,1,3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid?
2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid has a molecular weight of 274.27 g/mol, XLogP of 0.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).