3-hydroperoxycyclohexan-1-one

C6H10O3 — CID 14940323

IUPAC3-hydroperoxycyclohexan-1-one
SMILESO=C1CCCC(OO)C1
InChIInChI=1S/C6H10O3/c7-5-2-1-3-6(4-5)9-8/h6,8H,1-4H2
InChIKeyYLRYKXGGQIKRPE-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.99
Rot. Bonds1

About 3-hydroperoxycyclohexan-1-one

3-hydroperoxycyclohexan-1-one (PubChem CID 14940323) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 3-hydroperoxycyclohexan-1-one.

Molecular Properties

Compound Name3-hydroperoxycyclohexan-1-one
PubChem CID14940323
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name3-hydroperoxycyclohexan-1-one
SMILESO=C1CCCC(OO)C1
InChIInChI=1S/C6H10O3/c7-5-2-1-3-6(4-5)9-8/h6,8H,1-4H2
InChIKeyYLRYKXGGQIKRPE-UHFFFAOYSA-N
XLogP0.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.99
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 3-hydroperoxycyclohexan-1-one?
The IUPAC name of 3-hydroperoxycyclohexan-1-one (CID 14940323) is 3-hydroperoxycyclohexan-1-one.
What is the SMILES notation for 3-hydroperoxycyclohexan-1-one?
The canonical SMILES for 3-hydroperoxycyclohexan-1-one is O=C1CCCC(OO)C1.
What is the InChIKey of 3-hydroperoxycyclohexan-1-one?
The InChIKey is YLRYKXGGQIKRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c7-5-2-1-3-6(4-5)9-8/h6,8H,1-4H2.
What are the key properties of 3-hydroperoxycyclohexan-1-one?
3-hydroperoxycyclohexan-1-one has a molecular weight of 130.14 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxycyclohexan-1-one is sourced from PubChem (CID 14940323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).