[2-(acetyloxymethyl)phenyl] 2-methylpropanoate

C13H16O4 — CID 170949242

IUPAC[2-(acetyloxymethyl)phenyl] 2-methylpropanoate
SMILESCC(=O)OCc1ccccc1OC(=O)C(C)C
InChIInChI=1S/C13H16O4/c1-9(2)13(15)17-12-7-5-4-6-11(12)8-16-10(3)14/h4-7,9H,8H2,1-3H3
InChIKeyBKFKVINMJDQJDD-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.31
Rot. Bonds4

About [2-(acetyloxymethyl)phenyl] 2-methylpropanoate

[2-(acetyloxymethyl)phenyl] 2-methylpropanoate (PubChem CID 170949242) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [2-(acetyloxymethyl)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)phenyl] 2-methylpropanoate
PubChem CID170949242
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[2-(acetyloxymethyl)phenyl] 2-methylpropanoate
SMILESCC(=O)OCc1ccccc1OC(=O)C(C)C
InChIInChI=1S/C13H16O4/c1-9(2)13(15)17-12-7-5-4-6-11(12)8-16-10(3)14/h4-7,9H,8H2,1-3H3
InChIKeyBKFKVINMJDQJDD-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)phenyl] 2-methylpropanoate?
The IUPAC name of [2-(acetyloxymethyl)phenyl] 2-methylpropanoate (CID 170949242) is [2-(acetyloxymethyl)phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-(acetyloxymethyl)phenyl] 2-methylpropanoate?
The canonical SMILES for [2-(acetyloxymethyl)phenyl] 2-methylpropanoate is CC(=O)OCc1ccccc1OC(=O)C(C)C.
What is the InChIKey of [2-(acetyloxymethyl)phenyl] 2-methylpropanoate?
The InChIKey is BKFKVINMJDQJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)13(15)17-12-7-5-4-6-11(12)8-16-10(3)14/h4-7,9H,8H2,1-3H3.
What are the key properties of [2-(acetyloxymethyl)phenyl] 2-methylpropanoate?
[2-(acetyloxymethyl)phenyl] 2-methylpropanoate has a molecular weight of 236.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)phenyl] 2-methylpropanoate is sourced from PubChem (CID 170949242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).