[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate

C17H16O5 — CID 57485100

IUPAC[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCc1cccc(CO)c1
InChIInChI=1S/C17H16O5/c1-12(19)22-16-8-3-2-7-15(16)17(20)21-11-14-6-4-5-13(9-14)10-18/h2-9,18H,10-11H2,1H3
InChIKeyACQKVFJUDDMDMQ-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.46
Rot. Bonds5

About [3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate

[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate (PubChem CID 57485100) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is [3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
PubChem CID57485100
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCc1cccc(CO)c1
InChIInChI=1S/C17H16O5/c1-12(19)22-16-8-3-2-7-15(16)17(20)21-11-14-6-4-5-13(9-14)10-18/h2-9,18H,10-11H2,1H3
InChIKeyACQKVFJUDDMDMQ-UHFFFAOYSA-N
XLogP2.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
CID 153361081
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
(2-acetamidophenyl)methyl 2-acetyloxybenzoate
CID 20571663
[3-(hydroxymethyl)phenyl]methyl hydrogen carbonate
CID 118200073
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
[4-(chloromethyl)phenyl] 2-acetyloxybenzoate
CID 10859700
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-acetyloxybenzoate
CID 1009884
[3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate
CID 144599854
calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride
CID 174875643

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate?
The IUPAC name of [3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate (CID 57485100) is [3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate.
What is the SMILES notation for [3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate?
The canonical SMILES for [3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCc1cccc(CO)c1.
What is the InChIKey of [3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate?
The InChIKey is ACQKVFJUDDMDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-12(19)22-16-8-3-2-7-15(16)17(20)21-11-14-6-4-5-13(9-14)10-18/h2-9,18H,10-11H2,1H3.
What are the key properties of [3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate?
[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate has a molecular weight of 300.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate is sourced from PubChem (CID 57485100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).