2-(carboxymethylperoxy)acetic acid;ethene

C6H10O6 — CID 118878426

IUPAC2-(carboxymethylperoxy)acetic acid;ethene
SMILESC=C.O=C(O)COOCC(=O)O
InChIInChI=1S/C4H6O6.C2H4/c5-3(6)1-9-10-2-4(7)8;1-2/h1-2H2,(H,5,6)(H,7,8);1-2H2
InChIKeyJRSUMEQHOBCSTL-UHFFFAOYSA-N
MW178.14 g/mol
LogP-0.09
Rot. Bonds5

About 2-(carboxymethylperoxy)acetic acid;ethene

2-(carboxymethylperoxy)acetic acid;ethene (PubChem CID 118878426) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is 2-(carboxymethylperoxy)acetic acid;ethene.

Molecular Properties

Compound Name2-(carboxymethylperoxy)acetic acid;ethene
PubChem CID118878426
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name2-(carboxymethylperoxy)acetic acid;ethene
SMILESC=C.O=C(O)COOCC(=O)O
InChIInChI=1S/C4H6O6.C2H4/c5-3(6)1-9-10-2-4(7)8;1-2/h1-2H2,(H,5,6)(H,7,8);1-2H2
InChIKeyJRSUMEQHOBCSTL-UHFFFAOYSA-N
XLogP-0.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylperoxy)acetic acid;ethene?
The IUPAC name of 2-(carboxymethylperoxy)acetic acid;ethene (CID 118878426) is 2-(carboxymethylperoxy)acetic acid;ethene.
What is the SMILES notation for 2-(carboxymethylperoxy)acetic acid;ethene?
The canonical SMILES for 2-(carboxymethylperoxy)acetic acid;ethene is C=C.O=C(O)COOCC(=O)O.
What is the InChIKey of 2-(carboxymethylperoxy)acetic acid;ethene?
The InChIKey is JRSUMEQHOBCSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O6.C2H4/c5-3(6)1-9-10-2-4(7)8;1-2/h1-2H2,(H,5,6)(H,7,8);1-2H2.
What are the key properties of 2-(carboxymethylperoxy)acetic acid;ethene?
2-(carboxymethylperoxy)acetic acid;ethene has a molecular weight of 178.14 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylperoxy)acetic acid;ethene is sourced from PubChem (CID 118878426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).