2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid

C8H10O6 — CID 21477334

IUPAC2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid
SMILESCCOC(=O)CC1(CC(=O)O)OC1=O
InChIInChI=1S/C8H10O6/c1-2-13-6(11)4-8(3-5(9)10)7(12)14-8/h2-4H2,1H3,(H,9,10)
InChIKeyLELMJAIHLMEFOJ-UHFFFAOYSA-N
MW202.16 g/mol
LogP-0.29
Rot. Bonds5

About 2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid

2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid (PubChem CID 21477334) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is 2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid
PubChem CID21477334
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid
SMILESCCOC(=O)CC1(CC(=O)O)OC1=O
InChIInChI=1S/C8H10O6/c1-2-13-6(11)4-8(3-5(9)10)7(12)14-8/h2-4H2,1H3,(H,9,10)
InChIKeyLELMJAIHLMEFOJ-UHFFFAOYSA-N
XLogP-0.29
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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zinc 3-ethoxy-3-oxopropanoic acid
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3-ethoxy-3-oxopropanoic acid chloride
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21-ethoxy-21-oxohenicosanoic acid
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2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
CID 71344322
ethyl 2-(4-aminooxan-4-yl)acetate
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diethyl decanedioate;propanedioic acid
CID 174518023

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid?
The IUPAC name of 2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid (CID 21477334) is 2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid?
The canonical SMILES for 2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid is CCOC(=O)CC1(CC(=O)O)OC1=O.
What is the InChIKey of 2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid?
The InChIKey is LELMJAIHLMEFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6/c1-2-13-6(11)4-8(3-5(9)10)7(12)14-8/h2-4H2,1H3,(H,9,10).
What are the key properties of 2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid?
2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid has a molecular weight of 202.16 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid is sourced from PubChem (CID 21477334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).