[3-(hydroxymethyl)-5-methylphenyl] formate

C9H10O3 — CID 89472266

IUPAC[3-(hydroxymethyl)-5-methylphenyl] formate
SMILESCc1cc(CO)cc(OC=O)c1
InChIInChI=1S/C9H10O3/c1-7-2-8(5-10)4-9(3-7)12-6-11/h2-4,6,10H,5H2,1H3
InChIKeyNJKYBNCSBMDBCL-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.02
Rot. Bonds3

About [3-(hydroxymethyl)-5-methylphenyl] formate

[3-(hydroxymethyl)-5-methylphenyl] formate (PubChem CID 89472266) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is [3-(hydroxymethyl)-5-methylphenyl] formate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-5-methylphenyl] formate
PubChem CID89472266
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name[3-(hydroxymethyl)-5-methylphenyl] formate
SMILESCc1cc(CO)cc(OC=O)c1
InChIInChI=1S/C9H10O3/c1-7-2-8(5-10)4-9(3-7)12-6-11/h2-4,6,10H,5H2,1H3
InChIKeyNJKYBNCSBMDBCL-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-5-methylphenyl] formate?
The IUPAC name of [3-(hydroxymethyl)-5-methylphenyl] formate (CID 89472266) is [3-(hydroxymethyl)-5-methylphenyl] formate.
What is the SMILES notation for [3-(hydroxymethyl)-5-methylphenyl] formate?
The canonical SMILES for [3-(hydroxymethyl)-5-methylphenyl] formate is Cc1cc(CO)cc(OC=O)c1.
What is the InChIKey of [3-(hydroxymethyl)-5-methylphenyl] formate?
The InChIKey is NJKYBNCSBMDBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-7-2-8(5-10)4-9(3-7)12-6-11/h2-4,6,10H,5H2,1H3.
What are the key properties of [3-(hydroxymethyl)-5-methylphenyl] formate?
[3-(hydroxymethyl)-5-methylphenyl] formate has a molecular weight of 166.18 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-5-methylphenyl] formate is sourced from PubChem (CID 89472266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).