5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene

C14H16O4 — CID 54055107

IUPAC5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene
SMILESOOC1C=CC=C(CCc2ccccc2)C1OO
InChIInChI=1S/C14H16O4/c15-17-13-8-4-7-12(14(13)18-16)10-9-11-5-2-1-3-6-11/h1-8,13-16H,9-10H2
InChIKeyLVROARXKBILBCE-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.83
Rot. Bonds5

About 5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene

5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene (PubChem CID 54055107) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene
PubChem CID54055107
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene
SMILESOOC1C=CC=C(CCc2ccccc2)C1OO
InChIInChI=1S/C14H16O4/c15-17-13-8-4-7-12(14(13)18-16)10-9-11-5-2-1-3-6-11/h1-8,13-16H,9-10H2
InChIKeyLVROARXKBILBCE-UHFFFAOYSA-N
XLogP2.83
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene?
The IUPAC name of 5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene (CID 54055107) is 5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene is OOC1C=CC=C(CCc2ccccc2)C1OO.
What is the InChIKey of 5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene?
The InChIKey is LVROARXKBILBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c15-17-13-8-4-7-12(14(13)18-16)10-9-11-5-2-1-3-6-11/h1-8,13-16H,9-10H2.
What are the key properties of 5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene?
5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene has a molecular weight of 248.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroperoxy-1-(2-phenylethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 54055107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).