cyclooctanecarboperoxoic acid

C9H16O3 — CID 90238548

IUPACcyclooctanecarboperoxoic acid
SMILESO=C(OO)C1CCCCCCC1
InChIInChI=1S/C9H16O3/c10-9(12-11)8-6-4-2-1-3-5-7-8/h8,11H,1-7H2
InChIKeyPAIOEWZMMWSQEK-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.36
Rot. Bonds1

About cyclooctanecarboperoxoic acid

cyclooctanecarboperoxoic acid (PubChem CID 90238548) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is cyclooctanecarboperoxoic acid.

Molecular Properties

Compound Namecyclooctanecarboperoxoic acid
PubChem CID90238548
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namecyclooctanecarboperoxoic acid
SMILESO=C(OO)C1CCCCCCC1
InChIInChI=1S/C9H16O3/c10-9(12-11)8-6-4-2-1-3-5-7-8/h8,11H,1-7H2
InChIKeyPAIOEWZMMWSQEK-UHFFFAOYSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 cyclooctanecarboperoxoic acid?
The IUPAC name of cyclooctanecarboperoxoic acid (CID 90238548) is cyclooctanecarboperoxoic acid.
What is the SMILES notation for cyclooctanecarboperoxoic acid?
The canonical SMILES for cyclooctanecarboperoxoic acid is O=C(OO)C1CCCCCCC1.
What is the InChIKey of cyclooctanecarboperoxoic acid?
The InChIKey is PAIOEWZMMWSQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c10-9(12-11)8-6-4-2-1-3-5-7-8/h8,11H,1-7H2.
What are the key properties of cyclooctanecarboperoxoic acid?
cyclooctanecarboperoxoic acid has a molecular weight of 172.22 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctanecarboperoxoic acid is sourced from PubChem (CID 90238548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).