3-hydroperoxy-1-propan-2-ylcyclohexene

C9H16O2 — CID 10558861

IUPAC3-hydroperoxy-1-propan-2-ylcyclohexene
SMILESCC(C)C1=CC(OO)CCC1
InChIInChI=1S/C9H16O2/c1-7(2)8-4-3-5-9(6-8)11-10/h6-7,9-10H,3-5H2,1-2H3
InChIKeyQQTXERCLWKUTKH-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.61
Rot. Bonds2

About 3-hydroperoxy-1-propan-2-ylcyclohexene

3-hydroperoxy-1-propan-2-ylcyclohexene (PubChem CID 10558861) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-hydroperoxy-1-propan-2-ylcyclohexene.

Molecular Properties

Compound Name3-hydroperoxy-1-propan-2-ylcyclohexene
PubChem CID10558861
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-hydroperoxy-1-propan-2-ylcyclohexene
SMILESCC(C)C1=CC(OO)CCC1
InChIInChI=1S/C9H16O2/c1-7(2)8-4-3-5-9(6-8)11-10/h6-7,9-10H,3-5H2,1-2H3
InChIKeyQQTXERCLWKUTKH-UHFFFAOYSA-N
XLogP2.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 3-hydroperoxy-1-propan-2-ylcyclohexene?
The IUPAC name of 3-hydroperoxy-1-propan-2-ylcyclohexene (CID 10558861) is 3-hydroperoxy-1-propan-2-ylcyclohexene.
What is the SMILES notation for 3-hydroperoxy-1-propan-2-ylcyclohexene?
The canonical SMILES for 3-hydroperoxy-1-propan-2-ylcyclohexene is CC(C)C1=CC(OO)CCC1.
What is the InChIKey of 3-hydroperoxy-1-propan-2-ylcyclohexene?
The InChIKey is QQTXERCLWKUTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)8-4-3-5-9(6-8)11-10/h6-7,9-10H,3-5H2,1-2H3.
What are the key properties of 3-hydroperoxy-1-propan-2-ylcyclohexene?
3-hydroperoxy-1-propan-2-ylcyclohexene has a molecular weight of 156.22 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-1-propan-2-ylcyclohexene is sourced from PubChem (CID 10558861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).