3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid

C7H10O7 — CID 87583890

IUPAC3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid
SMILESCCOC(=O)COOC(=O)CC(=O)O
InChIInChI=1S/C7H10O7/c1-2-12-7(11)4-13-14-6(10)3-5(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyULCOFZCMSZTEJL-UHFFFAOYSA-N
MW206.15 g/mol
LogP-0.50
Rot. Bonds6

About 3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid

3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid (PubChem CID 87583890) has the molecular formula C7H10O7 and a molecular weight of 206.15 g/mol. Its IUPAC name is 3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid
PubChem CID87583890
Molecular FormulaC7H10O7
Molecular Weight206.15 g/mol
Exact Mass206.04
IUPAC Name3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid
SMILESCCOC(=O)COOC(=O)CC(=O)O
InChIInChI=1S/C7H10O7/c1-2-12-7(11)4-13-14-6(10)3-5(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyULCOFZCMSZTEJL-UHFFFAOYSA-N
XLogP-0.50
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
2-(2-ethoxy-2-oxoethoxy)acetic acid
CID 11305696
benzene;ethyl 2-ethoxyacetate
CID 174867683
3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid
CID 175368500
3-butylperoxy-3-oxopropanoic acid
CID 87528892
ethoxyethane;bis(ethyl 2-ethoxyacetate)
CID 160643191
CID 172843337
CID 172843337
diethyl decanedioate;propanedioic acid
CID 174518023
acetic acid;ethyl 2-tert-butylperoxyacetate
CID 175062374
ethyl 2-[2-(ethoxyamino)ethoxy]acetate
CID 103254485

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid?
The IUPAC name of 3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid (CID 87583890) is 3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid?
The canonical SMILES for 3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid is CCOC(=O)COOC(=O)CC(=O)O.
What is the InChIKey of 3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid?
The InChIKey is ULCOFZCMSZTEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7/c1-2-12-7(11)4-13-14-6(10)3-5(8)9/h2-4H2,1H3,(H,8,9).
What are the key properties of 3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid?
3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid has a molecular weight of 206.15 g/mol, XLogP of -0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid is sourced from PubChem (CID 87583890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).