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

C10H10O6 — CID 87480607

IUPAC3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid
SMILESCOc1ccccc1OOC(=O)CC(=O)O
InChIInChI=1S/C10H10O6/c1-14-7-4-2-3-5-8(7)15-16-10(13)6-9(11)12/h2-5H,6H2,1H3,(H,11,12)
InChIKeyVLENOJNFWVGAPX-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.01
Rot. Bonds5

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

3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid (PubChem CID 87480607) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid
PubChem CID87480607
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid
SMILESCOc1ccccc1OOC(=O)CC(=O)O
InChIInChI=1S/C10H10O6/c1-14-7-4-2-3-5-8(7)15-16-10(13)6-9(11)12/h2-5H,6H2,1H3,(H,11,12)
InChIKeyVLENOJNFWVGAPX-UHFFFAOYSA-N
XLogP1.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2-methoxyphenyl)methylamino] 2-aminoacetate
CID 57254589
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
3-[(2-methoxybenzoyl)amino]propanoic acid
CID 67981005
(2-methoxyphenyl) 2-methoxyacetate
CID 53423767
3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62232246
1,2-dimethoxybenzene;dihydrochloride
CID 19834650
azane;1,2-dimethoxybenzene
CID 174437926
2-(2-methoxyphenoxy)-2-oxoacetic acid
CID 14886364
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
N-[2-(2-chloroethoxy)ethyl]-2-(2-methoxyphenyl)acetamide
CID 113271840
(2-methoxyphenyl) 2-(tert-butylcarbamoylamino)acetate
CID 110671038
3-oxo-3-phenoxypropanoic acid
CID 3015801

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid?
The IUPAC name of 3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid (CID 87480607) is 3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid?
The canonical SMILES for 3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid is COc1ccccc1OOC(=O)CC(=O)O.
What is the InChIKey of 3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid?
The InChIKey is VLENOJNFWVGAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c1-14-7-4-2-3-5-8(7)15-16-10(13)6-9(11)12/h2-5H,6H2,1H3,(H,11,12).
What are the key properties of 3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid?
3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid has a molecular weight of 226.18 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)peroxy-3-oxopropanoic acid is sourced from PubChem (CID 87480607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).