[2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate

C19H20O5 — CID 141220884

IUPAC[2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COc2c(C)cccc2C)cc1OC(C)=O
InChIInChI=1S/C19H20O5/c1-12-6-5-7-13(2)19(12)22-11-16-8-9-17(23-14(3)20)18(10-16)24-15(4)21/h5-10H,11H2,1-4H3
InChIKeyHYGYGDZPXAAOBR-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.73
Rot. Bonds5

About [2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate

[2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate (PubChem CID 141220884) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is [2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate
PubChem CID141220884
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name[2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COc2c(C)cccc2C)cc1OC(C)=O
InChIInChI=1S/C19H20O5/c1-12-6-5-7-13(2)19(12)22-11-16-8-9-17(23-14(3)20)18(10-16)24-15(4)21/h5-10H,11H2,1-4H3
InChIKeyHYGYGDZPXAAOBR-UHFFFAOYSA-N
XLogP3.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.73
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-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate (CID 141220884) is [2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate is CC(=O)Oc1ccc(COc2c(C)cccc2C)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate?
The InChIKey is HYGYGDZPXAAOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-12-6-5-7-13(2)19(12)22-11-16-8-9-17(23-14(3)20)18(10-16)24-15(4)21/h5-10H,11H2,1-4H3.
What are the key properties of [2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate?
[2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate has a molecular weight of 328.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate is sourced from PubChem (CID 141220884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).