methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate

C11H14O5 — CID 174716645

IUPACmethyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate
SMILESCOOC(=O)c1cc(C)c(CO)cc1OC
InChIInChI=1S/C11H14O5/c1-7-4-9(11(13)16-15-3)10(14-2)5-8(7)6-12/h4-5,12H,6H2,1-3H3
InChIKeyLBYPTMACFNHENH-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.21
Rot. Bonds4

About methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate

methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate (PubChem CID 174716645) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate.

Molecular Properties

Compound Namemethyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate
PubChem CID174716645
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate
SMILESCOOC(=O)c1cc(C)c(CO)cc1OC
InChIInChI=1S/C11H14O5/c1-7-4-9(11(13)16-15-3)10(14-2)5-8(7)6-12/h4-5,12H,6H2,1-3H3
InChIKeyLBYPTMACFNHENH-UHFFFAOYSA-N
XLogP1.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.21
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-(hydroxymethyl)-2-methoxy-5-methylphenol
CID 15340173
(2-ethyl-4,5-dimethoxyphenyl)methanol
CID 14094580
ethyl 2,4,5-trimethoxybenzenecarboperoxoate
CID 173267868
1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one
CID 118438431
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
2-methoxy-4,5-dimethylbenzoyl bromide
CID 116924546
1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone
CID 82053856
ethyl 5-(hydroxymethyl)-2-methoxybenzoate
CID 131750236
2-methoxy-4,5-dimethylbenzoyl cyanide
CID 116918953
2-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)-2-methylpropan-1-one
CID 116920372
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
2-(4,5-dimethoxy-2-methylphenyl)acetyl chloride
CID 91113458

Frequently Asked Questions

What is the IUPAC name of methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate?
The IUPAC name of methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate (CID 174716645) is methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate.
What is the SMILES notation for methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate?
The canonical SMILES for methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate is COOC(=O)c1cc(C)c(CO)cc1OC.
What is the InChIKey of methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate?
The InChIKey is LBYPTMACFNHENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-7-4-9(11(13)16-15-3)10(14-2)5-8(7)6-12/h4-5,12H,6H2,1-3H3.
What are the key properties of methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate?
methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate has a molecular weight of 226.23 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate is sourced from PubChem (CID 174716645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).