3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid

C6H6O8 — CID 175368500

IUPAC3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OOC(=O)CC(=O)O
InChIInChI=1S/C6H6O8/c7-3(8)1-5(11)13-14-6(12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)
InChIKeyQATHNRVZWYHJRE-UHFFFAOYSA-N
MW206.11 g/mol
LogP-1.06
Rot. Bonds4

About 3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid

3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid (PubChem CID 175368500) has the molecular formula C6H6O8 and a molecular weight of 206.11 g/mol. Its IUPAC name is 3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid
PubChem CID175368500
Molecular FormulaC6H6O8
Molecular Weight206.11 g/mol
Exact Mass206.01
IUPAC Name3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OOC(=O)CC(=O)O
InChIInChI=1S/C6H6O8/c7-3(8)1-5(11)13-14-6(12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)
InChIKeyQATHNRVZWYHJRE-UHFFFAOYSA-N
XLogP-1.06
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.11
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
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

CID 170520162
CID 170520162
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
3-butylperoxy-3-oxopropanoic acid
CID 87528892
3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid
CID 87583890
3-(dihydroxymethoxy)-3-oxopropanoic acid
CID 87524206
propanedioic acid;tungsten
CID 22081019
CID 87073401
CID 87073401
propanedioic acid;terbium
CID 87785742
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid?
The IUPAC name of 3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid (CID 175368500) is 3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid?
The canonical SMILES for 3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid is O=C(O)CC(=O)OOC(=O)CC(=O)O.
What is the InChIKey of 3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid?
The InChIKey is QATHNRVZWYHJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O8/c7-3(8)1-5(11)13-14-6(12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10).
What are the key properties of 3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid?
3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid has a molecular weight of 206.11 g/mol, XLogP of -1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid is sourced from PubChem (CID 175368500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).