[2-(2,2-diethoxyethoxymethyl)phenyl] acetate

C15H22O5 — CID 91409539

IUPAC[2-(2,2-diethoxyethoxymethyl)phenyl] acetate
SMILESCCOC(COCc1ccccc1OC(C)=O)OCC
InChIInChI=1S/C15H22O5/c1-4-18-15(19-5-2)11-17-10-13-8-6-7-9-14(13)20-12(3)16/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyHLBOASKJUXASBY-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.53
Rot. Bonds9

About [2-(2,2-diethoxyethoxymethyl)phenyl] acetate

[2-(2,2-diethoxyethoxymethyl)phenyl] acetate (PubChem CID 91409539) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is [2-(2,2-diethoxyethoxymethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(2,2-diethoxyethoxymethyl)phenyl] acetate
PubChem CID91409539
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name[2-(2,2-diethoxyethoxymethyl)phenyl] acetate
SMILESCCOC(COCc1ccccc1OC(C)=O)OCC
InChIInChI=1S/C15H22O5/c1-4-18-15(19-5-2)11-17-10-13-8-6-7-9-14(13)20-12(3)16/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyHLBOASKJUXASBY-UHFFFAOYSA-N
XLogP2.53
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-diethoxyethoxymethyl)phenyl] acetate?
The IUPAC name of [2-(2,2-diethoxyethoxymethyl)phenyl] acetate (CID 91409539) is [2-(2,2-diethoxyethoxymethyl)phenyl] acetate.
What is the SMILES notation for [2-(2,2-diethoxyethoxymethyl)phenyl] acetate?
The canonical SMILES for [2-(2,2-diethoxyethoxymethyl)phenyl] acetate is CCOC(COCc1ccccc1OC(C)=O)OCC.
What is the InChIKey of [2-(2,2-diethoxyethoxymethyl)phenyl] acetate?
The InChIKey is HLBOASKJUXASBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-4-18-15(19-5-2)11-17-10-13-8-6-7-9-14(13)20-12(3)16/h6-9,15H,4-5,10-11H2,1-3H3.
What are the key properties of [2-(2,2-diethoxyethoxymethyl)phenyl] acetate?
[2-(2,2-diethoxyethoxymethyl)phenyl] acetate has a molecular weight of 282.34 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-diethoxyethoxymethyl)phenyl] acetate is sourced from PubChem (CID 91409539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).