3-butylperoxy-3-oxopropanoic acid

C7H12O5 — CID 87528892

IUPAC3-butylperoxy-3-oxopropanoic acid
SMILESCCCCOOC(=O)CC(=O)O
InChIInChI=1S/C7H12O5/c1-2-3-4-11-12-7(10)5-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKeySLIZKAKZMCPNET-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.74
Rot. Bonds6

About 3-butylperoxy-3-oxopropanoic acid

3-butylperoxy-3-oxopropanoic acid (PubChem CID 87528892) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-butylperoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-butylperoxy-3-oxopropanoic acid
PubChem CID87528892
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name3-butylperoxy-3-oxopropanoic acid
SMILESCCCCOOC(=O)CC(=O)O
InChIInChI=1S/C7H12O5/c1-2-3-4-11-12-7(10)5-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKeySLIZKAKZMCPNET-UHFFFAOYSA-N
XLogP0.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

dibutyl butanediperoxoate
CID 154146674
8-butylperoxy-8-oxooctanoic acid
CID 87528775
3-butoxy-3-oxopropanoic acid
CID 21201188
4-oxo-4-pentylperoxybutanoic acid
CID 91029083
hexyl propaneperoxoate
CID 21270826
1-butylperoxybutane;hydrogen peroxide
CID 162033267
3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid
CID 175368500
octadecyl octadecaneperoxoate
CID 139705570
3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid
CID 87583890
2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid
CID 150843708
2-nonylperoxy-2-oxoacetic acid
CID 175494267
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959

Frequently Asked Questions

What is the IUPAC name of 3-butylperoxy-3-oxopropanoic acid?
The IUPAC name of 3-butylperoxy-3-oxopropanoic acid (CID 87528892) is 3-butylperoxy-3-oxopropanoic acid.
What is the SMILES notation for 3-butylperoxy-3-oxopropanoic acid?
The canonical SMILES for 3-butylperoxy-3-oxopropanoic acid is CCCCOOC(=O)CC(=O)O.
What is the InChIKey of 3-butylperoxy-3-oxopropanoic acid?
The InChIKey is SLIZKAKZMCPNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-2-3-4-11-12-7(10)5-6(8)9/h2-5H2,1H3,(H,8,9).
What are the key properties of 3-butylperoxy-3-oxopropanoic acid?
3-butylperoxy-3-oxopropanoic acid has a molecular weight of 176.17 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylperoxy-3-oxopropanoic acid is sourced from PubChem (CID 87528892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).