2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid

C8H12O6 — CID 91562101

IUPAC2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid
SMILESCOOC(=O)C(O)(C(=O)O)C1CCC1
InChIInChI=1S/C8H12O6/c1-13-14-7(11)8(12,6(9)10)5-3-2-4-5/h5,12H,2-4H2,1H3,(H,9,10)
InChIKeyLBWGIWXIKVYLPQ-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.29
Rot. Bonds4

About 2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid

2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid (PubChem CID 91562101) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid
PubChem CID91562101
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid
SMILESCOOC(=O)C(O)(C(=O)O)C1CCC1
InChIInChI=1S/C8H12O6/c1-13-14-7(11)8(12,6(9)10)5-3-2-4-5/h5,12H,2-4H2,1H3,(H,9,10)
InChIKeyLBWGIWXIKVYLPQ-UHFFFAOYSA-N
XLogP-0.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid?
The IUPAC name of 2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid (CID 91562101) is 2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid?
The canonical SMILES for 2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid is COOC(=O)C(O)(C(=O)O)C1CCC1.
What is the InChIKey of 2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid?
The InChIKey is LBWGIWXIKVYLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-13-14-7(11)8(12,6(9)10)5-3-2-4-5/h5,12H,2-4H2,1H3,(H,9,10).
What are the key properties of 2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid?
2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid has a molecular weight of 204.18 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-2-hydroxy-3-methylperoxy-3-oxopropanoic acid is sourced from PubChem (CID 91562101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).