3-oxo-3-(propylperoxymethoxy)propanoic acid

C7H12O6 — CID 20747704

IUPAC3-oxo-3-(propylperoxymethoxy)propanoic acid
SMILESCCCOOCOC(=O)CC(=O)O
InChIInChI=1S/C7H12O6/c1-2-3-12-13-5-11-7(10)4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyPYJRXQZIBVKAOZ-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.32
Rot. Bonds7

About 3-oxo-3-(propylperoxymethoxy)propanoic acid

3-oxo-3-(propylperoxymethoxy)propanoic acid (PubChem CID 20747704) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3-oxo-3-(propylperoxymethoxy)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(propylperoxymethoxy)propanoic acid
PubChem CID20747704
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name3-oxo-3-(propylperoxymethoxy)propanoic acid
SMILESCCCOOCOC(=O)CC(=O)O
InChIInChI=1S/C7H12O6/c1-2-3-12-13-5-11-7(10)4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyPYJRXQZIBVKAOZ-UHFFFAOYSA-N
XLogP0.32
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
3-butoxy-3-oxopropanoic acid
CID 21201188
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
lithium;sodium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174968836
3-butylperoxy-3-oxopropanoic acid
CID 87528892
3-(11-bromoundecoxy)-3-oxopropanoic acid;butane
CID 88669054
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid
CID 87400379

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(propylperoxymethoxy)propanoic acid?
The IUPAC name of 3-oxo-3-(propylperoxymethoxy)propanoic acid (CID 20747704) is 3-oxo-3-(propylperoxymethoxy)propanoic acid.
What is the SMILES notation for 3-oxo-3-(propylperoxymethoxy)propanoic acid?
The canonical SMILES for 3-oxo-3-(propylperoxymethoxy)propanoic acid is CCCOOCOC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-(propylperoxymethoxy)propanoic acid?
The InChIKey is PYJRXQZIBVKAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c1-2-3-12-13-5-11-7(10)4-6(8)9/h2-5H2,1H3,(H,8,9).
What are the key properties of 3-oxo-3-(propylperoxymethoxy)propanoic acid?
3-oxo-3-(propylperoxymethoxy)propanoic acid has a molecular weight of 192.17 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(propylperoxymethoxy)propanoic acid is sourced from PubChem (CID 20747704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).