[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate

C16H14O5 — CID 163593523

IUPAC[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C16H14O5/c1-11-2-6-13(7-3-11)15(18)20-21-16(19)14-8-4-12(10-17)5-9-14/h2-9,17H,10H2,1H3
InChIKeyJQGZCVFZGYOGMS-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.42
Rot. Bonds3

About [4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate

[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate (PubChem CID 163593523) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is [4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate
PubChem CID163593523
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C16H14O5/c1-11-2-6-13(7-3-11)15(18)20-21-16(19)14-8-4-12(10-17)5-9-14/h2-9,17H,10H2,1H3
InChIKeyJQGZCVFZGYOGMS-UHFFFAOYSA-N
XLogP2.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)methanol
CID 138734499
carboxy 4-methylbenzenecarboperoxoate
CID 18373615
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
ethane;(4-methylphenyl)methanol;hydrate
CID 144684706
chloro 4-(hydroxymethyl)benzoate
CID 174742184
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
2-trimethylsilylethyl 4-(hydroxymethyl)benzoate
CID 178078646
[4-(bromomethyl)benzoyl] 4-(bromomethyl)benzenecarboperoxoate
CID 19792326
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate?
The IUPAC name of [4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate (CID 163593523) is [4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate.
What is the SMILES notation for [4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate?
The canonical SMILES for [4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate is Cc1ccc(C(=O)OOC(=O)c2ccc(CO)cc2)cc1.
What is the InChIKey of [4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate?
The InChIKey is JQGZCVFZGYOGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-11-2-6-13(7-3-11)15(18)20-21-16(19)14-8-4-12(10-17)5-9-14/h2-9,17H,10H2,1H3.
What are the key properties of [4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate?
[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate has a molecular weight of 286.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate is sourced from PubChem (CID 163593523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).