1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one

C12H16O3 — CID 144733132

IUPAC1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one
SMILESCc1ccc(COO)c(C(=O)C(C)C)c1
InChIInChI=1S/C12H16O3/c1-8(2)12(13)11-6-9(3)4-5-10(11)7-15-14/h4-6,8,14H,7H2,1-3H3
InChIKeyDJJCSBNJHGJYDA-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.82
Rot. Bonds4

About 1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one

1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one (PubChem CID 144733132) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one
PubChem CID144733132
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one
SMILESCc1ccc(COO)c(C(=O)C(C)C)c1
InChIInChI=1S/C12H16O3/c1-8(2)12(13)11-6-9(3)4-5-10(11)7-15-14/h4-6,8,14H,7H2,1-3H3
InChIKeyDJJCSBNJHGJYDA-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
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

1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one
CID 177054489
2-(hydroperoxymethyl)-5-methylphenol
CID 21351355
2-(ethoxymethyl)-5-methylbenzoic acid
CID 117221377
2-(hydroxymethyl)-5-methylbenzamide
CID 166888103
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427
propan-2-yl 2-ethyl-4-methylbenzoate
CID 143066074
2-[(2-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221035
5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid
CID 117221381
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one (CID 144733132) is 1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one is Cc1ccc(COO)c(C(=O)C(C)C)c1.
What is the InChIKey of 1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one?
The InChIKey is DJJCSBNJHGJYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)12(13)11-6-9(3)4-5-10(11)7-15-14/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one?
1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one has a molecular weight of 208.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one is sourced from PubChem (CID 144733132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).