1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene

C14H14O2 — CID 20677048

IUPAC1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(COO)cc2)cc1
InChIInChI=1S/C14H14O2/c1-11-2-6-13(7-3-11)14-8-4-12(5-9-14)10-16-15/h2-9,15H,10H2,1H3
InChIKeyQKBMCSORBHUWJS-UHFFFAOYSA-N
MW214.26 g/mol
LogP3.65
Rot. Bonds3

About 1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene

1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene (PubChem CID 20677048) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene
PubChem CID20677048
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(COO)cc2)cc1
InChIInChI=1S/C14H14O2/c1-11-2-6-13(7-3-11)14-8-4-12(5-9-14)10-16-15/h2-9,15H,10H2,1H3
InChIKeyQKBMCSORBHUWJS-UHFFFAOYSA-N
XLogP3.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene?
The IUPAC name of 1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene (CID 20677048) is 1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene is Cc1ccc(-c2ccc(COO)cc2)cc1.
What is the InChIKey of 1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene?
The InChIKey is QKBMCSORBHUWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-11-2-6-13(7-3-11)14-8-4-12(5-9-14)10-16-15/h2-9,15H,10H2,1H3.
What are the key properties of 1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene?
1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene has a molecular weight of 214.26 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene is sourced from PubChem (CID 20677048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).