1-(1-hydroperoxyethyl)-3-methylbenzene

C9H12O2 — CID 131858292

IUPAC1-(1-hydroperoxyethyl)-3-methylbenzene
SMILESCc1cccc(C(C)OO)c1
InChIInChI=1S/C9H12O2/c1-7-4-3-5-9(6-7)8(2)11-10/h3-6,8,10H,1-2H3
InChIKeyLHGPBJVPWKMNIU-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.55
Rot. Bonds2

About 1-(1-hydroperoxyethyl)-3-methylbenzene

1-(1-hydroperoxyethyl)-3-methylbenzene (PubChem CID 131858292) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-(1-hydroperoxyethyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(1-hydroperoxyethyl)-3-methylbenzene
PubChem CID131858292
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-(1-hydroperoxyethyl)-3-methylbenzene
SMILESCc1cccc(C(C)OO)c1
InChIInChI=1S/C9H12O2/c1-7-4-3-5-9(6-7)8(2)11-10/h3-6,8,10H,1-2H3
InChIKeyLHGPBJVPWKMNIU-UHFFFAOYSA-N
XLogP2.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.55
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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Related Compounds

hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
1-(3-methylphenyl)ethyl formate
CID 118679969
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
(1R,2R)-1-(3-methylphenyl)propane-1,2-diol
CID 134966873
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
(1S)-1-(3-methylphenyl)ethanesulfinic acid
CID 156519062
CID 142381961
CID 142381961
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
2-(3-methylphenyl)propan-1-ol
CID 21478686
1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene
CID 177243602
[(1S)-1-(3-methylphenyl)ethyl]azanium chloride
CID 155931226
(1R)-N-[1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 79040987

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroperoxyethyl)-3-methylbenzene?
The IUPAC name of 1-(1-hydroperoxyethyl)-3-methylbenzene (CID 131858292) is 1-(1-hydroperoxyethyl)-3-methylbenzene.
What is the SMILES notation for 1-(1-hydroperoxyethyl)-3-methylbenzene?
The canonical SMILES for 1-(1-hydroperoxyethyl)-3-methylbenzene is Cc1cccc(C(C)OO)c1.
What is the InChIKey of 1-(1-hydroperoxyethyl)-3-methylbenzene?
The InChIKey is LHGPBJVPWKMNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7-4-3-5-9(6-7)8(2)11-10/h3-6,8,10H,1-2H3.
What are the key properties of 1-(1-hydroperoxyethyl)-3-methylbenzene?
1-(1-hydroperoxyethyl)-3-methylbenzene has a molecular weight of 152.19 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroperoxyethyl)-3-methylbenzene is sourced from PubChem (CID 131858292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).