1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene

C10H18O2 — CID 89076598

IUPAC1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene
SMILESCCC1=CC(C)C(OO)C(C)C1
InChIInChI=1S/C10H18O2/c1-4-9-5-7(2)10(12-11)8(3)6-9/h5,7-8,10-11H,4,6H2,1-3H3
InChIKeyBIIJKFGRMVKGCI-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.86
Rot. Bonds2

About 1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene

1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene (PubChem CID 89076598) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene.

Molecular Properties

Compound Name1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene
PubChem CID89076598
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene
SMILESCCC1=CC(C)C(OO)C(C)C1
InChIInChI=1S/C10H18O2/c1-4-9-5-7(2)10(12-11)8(3)6-9/h5,7-8,10-11H,4,6H2,1-3H3
InChIKeyBIIJKFGRMVKGCI-UHFFFAOYSA-N
XLogP2.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.86
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 1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene?
The IUPAC name of 1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene (CID 89076598) is 1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene.
What is the SMILES notation for 1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene?
The canonical SMILES for 1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene is CCC1=CC(C)C(OO)C(C)C1.
What is the InChIKey of 1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene?
The InChIKey is BIIJKFGRMVKGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-9-5-7(2)10(12-11)8(3)6-9/h5,7-8,10-11H,4,6H2,1-3H3.
What are the key properties of 1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene?
1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene has a molecular weight of 170.25 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hydroperoxy-3,5-dimethylcyclohexene is sourced from PubChem (CID 89076598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).