methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate

C17H18O5 — CID 89207897

IUPACmethyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate
SMILESCOOCc1ccc(C(O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C17H18O5/c1-20-17(19)15-9-7-14(8-10-15)16(18)13-5-3-12(4-6-13)11-22-21-2/h3-10,16,18H,11H2,1-2H3
InChIKeyUALZPNIJJRLKBO-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.63
Rot. Bonds6

About methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate

methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate (PubChem CID 89207897) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate
PubChem CID89207897
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namemethyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate
SMILESCOOCc1ccc(C(O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C17H18O5/c1-20-17(19)15-9-7-14(8-10-15)16(18)13-5-3-12(4-6-13)11-22-21-2/h3-10,16,18H,11H2,1-2H3
InChIKeyUALZPNIJJRLKBO-UHFFFAOYSA-N
XLogP2.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.63
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

2-(2-methoxyethoxy)ethyl 4-(methylperoxymethyl)benzoate
CID 59927733
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
methyl 4-[(chloroamino)oxymethyl]benzoate
CID 88567653
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate
CID 20702125
methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate
CID 10545197
methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate
CID 102186420
methyl 4-[hydroxy(naphthalen-1-yl)methyl]benzoate
CID 46217309
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 14121889
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
CID 81356687

Frequently Asked Questions

What is the IUPAC name of methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate?
The IUPAC name of methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate (CID 89207897) is methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate?
The canonical SMILES for methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate is COOCc1ccc(C(O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate?
The InChIKey is UALZPNIJJRLKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-20-17(19)15-9-7-14(8-10-15)16(18)13-5-3-12(4-6-13)11-22-21-2/h3-10,16,18H,11H2,1-2H3.
What are the key properties of methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate?
methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate has a molecular weight of 302.33 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate is sourced from PubChem (CID 89207897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).