1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene

C12H18O2 — CID 88802357

IUPAC1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene
SMILESCc1c(COO)ccc(C(C)C)c1C
InChIInChI=1S/C12H18O2/c1-8(2)12-6-5-11(7-14-13)9(3)10(12)4/h5-6,8,13H,7H2,1-4H3
InChIKeyGHONVFMRALMBGP-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.42
Rot. Bonds3

About 1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene

1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene (PubChem CID 88802357) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene
PubChem CID88802357
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene
SMILESCc1c(COO)ccc(C(C)C)c1C
InChIInChI=1S/C12H18O2/c1-8(2)12-6-5-11(7-14-13)9(3)10(12)4/h5-6,8,13H,7H2,1-4H3
InChIKeyGHONVFMRALMBGP-UHFFFAOYSA-N
XLogP3.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.42
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

1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene
CID 88802356
1-ethyl-2,3-dimethyl-4-propan-2-ylbenzene
CID 145053588
2,3-dimethyl-4-propan-2-ylbenzamide
CID 154461721
1-(1-bromoethyl)-4-ethyl-2,3-dimethylbenzene
CID 174819703
1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one
CID 144733132
ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene
CID 90767403
(2,3,4-trimethylphenyl)methoxyboronic acid
CID 67826553
2-(hydroperoxymethyl)-5-methylphenol
CID 21351355
1-[[3,4-di(propan-2-yl)-2-propan-2-yloxyphenyl]methoxymethyl]-3,4-di(propan-2-yl)-2-propan-2-yloxybenzene
CID 174371196
1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one
CID 140967853
1-(2,3,4-trimethylphenyl)ethanol
CID 130125335
4-(2-hydroxypropyl)-2,3-dimethylphenol
CID 117278408

Frequently Asked Questions

What is the IUPAC name of 1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene?
The IUPAC name of 1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene (CID 88802357) is 1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene?
The canonical SMILES for 1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene is Cc1c(COO)ccc(C(C)C)c1C.
What is the InChIKey of 1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene?
The InChIKey is GHONVFMRALMBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)12-6-5-11(7-14-13)9(3)10(12)4/h5-6,8,13H,7H2,1-4H3.
What are the key properties of 1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene?
1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene has a molecular weight of 194.27 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroperoxymethyl)-2,3-dimethyl-4-propan-2-ylbenzene is sourced from PubChem (CID 88802357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).