2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid

C14H14O12 — CID 87830229

IUPAC2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid
SMILESO=C(O)COOCC(=O)Oc1cccc(OC(=O)COOCC(=O)O)c1
InChIInChI=1S/C14H14O12/c15-11(16)5-21-23-7-13(19)25-9-2-1-3-10(4-9)26-14(20)8-24-22-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)
InChIKeyVQUGHMIBKJERNG-UHFFFAOYSA-N
MW374.25 g/mol
LogP-0.44
Rot. Bonds12

About 2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid

2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid (PubChem CID 87830229) has the molecular formula C14H14O12 and a molecular weight of 374.25 g/mol. Its IUPAC name is 2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid.

Molecular Properties

Compound Name2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid
PubChem CID87830229
Molecular FormulaC14H14O12
Molecular Weight374.25 g/mol
Exact Mass374.05
IUPAC Name2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid
SMILESO=C(O)COOCC(=O)Oc1cccc(OC(=O)COOCC(=O)O)c1
InChIInChI=1S/C14H14O12/c15-11(16)5-21-23-7-13(19)25-9-2-1-3-10(4-9)26-14(20)8-24-22-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)
InChIKeyVQUGHMIBKJERNG-UHFFFAOYSA-N
XLogP-0.44
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-chloroacetyl)oxyphenyl] 2,2-dichloroacetate
CID 91704655
4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid
CID 94263248
4-(3-bromophenoxy)-4-oxobutanoic acid
CID 82123982
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
2-[3-(2-chloroacetyl)oxyphenyl]acetic acid
CID 56620307
3-oxo-3-phenoxypropanoic acid
CID 3015801
bis(3-fluorophenyl) hexanedioate
CID 91704929
[3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate
CID 73426539
[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate
CID 141408328
(3-formylphenyl) 2-methoxyacetate
CID 39199878
(3-hex-3-enoyloxyphenyl) hex-3-enoate
CID 118415201

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid?
The IUPAC name of 2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid (CID 87830229) is 2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid.
What is the SMILES notation for 2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid?
The canonical SMILES for 2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid is O=C(O)COOCC(=O)Oc1cccc(OC(=O)COOCC(=O)O)c1.
What is the InChIKey of 2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid?
The InChIKey is VQUGHMIBKJERNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O12/c15-11(16)5-21-23-7-13(19)25-9-2-1-3-10(4-9)26-14(20)8-24-22-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid?
2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid has a molecular weight of 374.25 g/mol, XLogP of -0.44, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(carboxymethylperoxy)acetyl]oxyphenoxy]-2-oxoethyl]peroxyacetic acid is sourced from PubChem (CID 87830229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).