2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid

C13H20O7 — CID 22289160

IUPAC2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC)(CC(=O)OCCOCC)C(=O)O
InChIInChI=1S/C13H20O7/c1-4-13(12(17)18,9(3)11(15)16)8-10(14)20-7-6-19-5-2/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQOZJJJHYPIEFLI-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.08
Rot. Bonds10

About 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid

2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid (PubChem CID 22289160) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid
PubChem CID22289160
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC)(CC(=O)OCCOCC)C(=O)O
InChIInChI=1S/C13H20O7/c1-4-13(12(17)18,9(3)11(15)16)8-10(14)20-7-6-19-5-2/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQOZJJJHYPIEFLI-UHFFFAOYSA-N
XLogP1.08
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid?
The IUPAC name of 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid (CID 22289160) is 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid?
The canonical SMILES for 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CC)(CC(=O)OCCOCC)C(=O)O.
What is the InChIKey of 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid?
The InChIKey is QOZJJJHYPIEFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-4-13(12(17)18,9(3)11(15)16)8-10(14)20-7-6-19-5-2/h3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid?
2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid has a molecular weight of 288.30 g/mol, XLogP of 1.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).