(2,4,6-trimethoxyphenyl) acetate

C11H14O5 — CID 68597137

IUPAC(2,4,6-trimethoxyphenyl) acetate
SMILESCOc1cc(OC)c(OC(C)=O)c(OC)c1
InChIInChI=1S/C11H14O5/c1-7(12)16-11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3
InChIKeyLQLIWGLJAHTMMY-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.64
Rot. Bonds4

About (2,4,6-trimethoxyphenyl) acetate

(2,4,6-trimethoxyphenyl) acetate (PubChem CID 68597137) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2,4,6-trimethoxyphenyl) acetate.

Molecular Properties

Compound Name(2,4,6-trimethoxyphenyl) acetate
PubChem CID68597137
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(2,4,6-trimethoxyphenyl) acetate
SMILESCOc1cc(OC)c(OC(C)=O)c(OC)c1
InChIInChI=1S/C11H14O5/c1-7(12)16-11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3
InChIKeyLQLIWGLJAHTMMY-UHFFFAOYSA-N
XLogP1.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2,4,6-trimethoxyphenyl) acetate?
The IUPAC name of (2,4,6-trimethoxyphenyl) acetate (CID 68597137) is (2,4,6-trimethoxyphenyl) acetate.
What is the SMILES notation for (2,4,6-trimethoxyphenyl) acetate?
The canonical SMILES for (2,4,6-trimethoxyphenyl) acetate is COc1cc(OC)c(OC(C)=O)c(OC)c1.
What is the InChIKey of (2,4,6-trimethoxyphenyl) acetate?
The InChIKey is LQLIWGLJAHTMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-7(12)16-11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3.
What are the key properties of (2,4,6-trimethoxyphenyl) acetate?
(2,4,6-trimethoxyphenyl) acetate has a molecular weight of 226.23 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethoxyphenyl) acetate is sourced from PubChem (CID 68597137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).