2-(3,4-dimethylphenyl)-2-hydroperoxyethanol

C10H14O3 — CID 134856299

IUPAC2-(3,4-dimethylphenyl)-2-hydroperoxyethanol
SMILESCc1ccc(C(CO)OO)cc1C
InChIInChI=1S/C10H14O3/c1-7-3-4-9(5-8(7)2)10(6-11)13-12/h3-5,10-12H,6H2,1-2H3
InChIKeyYHMATOLGTOHNPH-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.83
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-2-hydroperoxyethanol

2-(3,4-dimethylphenyl)-2-hydroperoxyethanol (PubChem CID 134856299) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-2-hydroperoxyethanol.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-2-hydroperoxyethanol
PubChem CID134856299
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-(3,4-dimethylphenyl)-2-hydroperoxyethanol
SMILESCc1ccc(C(CO)OO)cc1C
InChIInChI=1S/C10H14O3/c1-7-3-4-9(5-8(7)2)10(6-11)13-12/h3-5,10-12H,6H2,1-2H3
InChIKeyYHMATOLGTOHNPH-UHFFFAOYSA-N
XLogP1.83
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-(1-methoxypropyl)-1,2-dimethylbenzene
CID 54163976
(2R)-2-(3,4-dimethylphenyl)-2-(methylamino)ethanol
CID 93471271
(2R)-2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]propan-1-ol
CID 93082546
4-(3,4-dimethylphenyl)pentane-1,2-diol
CID 83927966
2-[amino-(3,4-dimethylphenyl)methyl]-3-methylbutan-1-ol
CID 116945577
4-(3,4-dimethylphenyl)hexane-1,2-diol
CID 83927968
2-(3,4-dimethylphenyl)-2-pyrrolidin-1-ylethanol
CID 116860294
1,2-dimethyl-4-(3-methylpentan-2-yl)benzene
CID 54500357
(1R)-2-chloro-1-(3,4-dimethylphenyl)ethanol
CID 83000699
2-(2,6-dimethylphenoxy)-2-(3,4-dimethylphenyl)ethanamine
CID 82045161
(2R)-2-[1-(3,4-dimethylphenyl)ethylamino]butan-1-ol
CID 103922500
2-(3-methoxy-4-methylphenyl)butan-1-ol
CID 139504441

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-2-hydroperoxyethanol?
The IUPAC name of 2-(3,4-dimethylphenyl)-2-hydroperoxyethanol (CID 134856299) is 2-(3,4-dimethylphenyl)-2-hydroperoxyethanol.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-2-hydroperoxyethanol?
The canonical SMILES for 2-(3,4-dimethylphenyl)-2-hydroperoxyethanol is Cc1ccc(C(CO)OO)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-2-hydroperoxyethanol?
The InChIKey is YHMATOLGTOHNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7-3-4-9(5-8(7)2)10(6-11)13-12/h3-5,10-12H,6H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-2-hydroperoxyethanol?
2-(3,4-dimethylphenyl)-2-hydroperoxyethanol has a molecular weight of 182.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-2-hydroperoxyethanol is sourced from PubChem (CID 134856299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).