methyl 3-tert-butyl-4-hydroperoxybenzoate

C12H16O4 — CID 143859954

IUPACmethyl 3-tert-butyl-4-hydroperoxybenzoate
SMILESCOC(=O)c1ccc(OO)c(C(C)(C)C)c1
InChIInChI=1S/C12H16O4/c1-12(2,3)9-7-8(11(13)15-4)5-6-10(9)16-14/h5-7,14H,1-4H3
InChIKeyIXQOYJLIKHACSU-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.62
Rot. Bonds2

About methyl 3-tert-butyl-4-hydroperoxybenzoate

methyl 3-tert-butyl-4-hydroperoxybenzoate (PubChem CID 143859954) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 3-tert-butyl-4-hydroperoxybenzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-4-hydroperoxybenzoate
PubChem CID143859954
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 3-tert-butyl-4-hydroperoxybenzoate
SMILESCOC(=O)c1ccc(OO)c(C(C)(C)C)c1
InChIInChI=1S/C12H16O4/c1-12(2,3)9-7-8(11(13)15-4)5-6-10(9)16-14/h5-7,14H,1-4H3
InChIKeyIXQOYJLIKHACSU-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate
CID 59571490
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 3-tert-butyl-4-formamidobenzoate
CID 168652003
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
methyl 4-tert-butyl-3-propan-2-ylbenzoate
CID 59300556
methyl 4-(2-tert-butylphenoxy)benzoate
CID 91084435
1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
CID 82129796
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
[4-(hydroxymethyl)phenyl]methyl 3-tert-butyl-4-methoxybenzoate
CID 21474532
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-4-hydroperoxybenzoate?
The IUPAC name of methyl 3-tert-butyl-4-hydroperoxybenzoate (CID 143859954) is methyl 3-tert-butyl-4-hydroperoxybenzoate.
What is the SMILES notation for methyl 3-tert-butyl-4-hydroperoxybenzoate?
The canonical SMILES for methyl 3-tert-butyl-4-hydroperoxybenzoate is COC(=O)c1ccc(OO)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-tert-butyl-4-hydroperoxybenzoate?
The InChIKey is IXQOYJLIKHACSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2,3)9-7-8(11(13)15-4)5-6-10(9)16-14/h5-7,14H,1-4H3.
What are the key properties of methyl 3-tert-butyl-4-hydroperoxybenzoate?
methyl 3-tert-butyl-4-hydroperoxybenzoate has a molecular weight of 224.26 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-4-hydroperoxybenzoate is sourced from PubChem (CID 143859954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).