(4-chloro-2-methylphenyl) 2-methylpropaneperoxoate

C11H13ClO3 — CID 174254263

IUPAC(4-chloro-2-methylphenyl) 2-methylpropaneperoxoate
SMILESCc1cc(Cl)ccc1OOC(=O)C(C)C
InChIInChI=1S/C11H13ClO3/c1-7(2)11(13)15-14-10-5-4-9(12)6-8(10)3/h4-7H,1-3H3
InChIKeyGXPHCKGMYSUSMA-UHFFFAOYSA-N
MW228.67 g/mol
LogP3.14
Rot. Bonds3

About (4-chloro-2-methylphenyl) 2-methylpropaneperoxoate

(4-chloro-2-methylphenyl) 2-methylpropaneperoxoate (PubChem CID 174254263) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 2-methylpropaneperoxoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 2-methylpropaneperoxoate
PubChem CID174254263
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name(4-chloro-2-methylphenyl) 2-methylpropaneperoxoate
SMILESCc1cc(Cl)ccc1OOC(=O)C(C)C
InChIInChI=1S/C11H13ClO3/c1-7(2)11(13)15-14-10-5-4-9(12)6-8(10)3/h4-7H,1-3H3
InChIKeyGXPHCKGMYSUSMA-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 53.14
H-Bond Donors ≤ 50
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-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
CID 92931875
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
silver 2-(4-chloro-2-methylphenoxy)propanoate
CID 159374352
magnesium 2-(4-chloro-2-methylphenoxy)propanoate
CID 3015469
(2R)-N-carbamoyl-2-(4-chloro-2-methylphenoxy)propanamide
CID 8709006
deuterio 2-(4-chloro-2-methylphenoxy)propanoate
CID 138402743
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43404158
(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine
CID 39110054
2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid
CID 154145035
(2S)-1-amino-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 9159069

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 2-methylpropaneperoxoate?
The IUPAC name of (4-chloro-2-methylphenyl) 2-methylpropaneperoxoate (CID 174254263) is (4-chloro-2-methylphenyl) 2-methylpropaneperoxoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 2-methylpropaneperoxoate?
The canonical SMILES for (4-chloro-2-methylphenyl) 2-methylpropaneperoxoate is Cc1cc(Cl)ccc1OOC(=O)C(C)C.
What is the InChIKey of (4-chloro-2-methylphenyl) 2-methylpropaneperoxoate?
The InChIKey is GXPHCKGMYSUSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7(2)11(13)15-14-10-5-4-9(12)6-8(10)3/h4-7H,1-3H3.
What are the key properties of (4-chloro-2-methylphenyl) 2-methylpropaneperoxoate?
(4-chloro-2-methylphenyl) 2-methylpropaneperoxoate has a molecular weight of 228.67 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 2-methylpropaneperoxoate is sourced from PubChem (CID 174254263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).