2-phenoxyethyl acetate

C10H12O3 — CID 22568

IUPAC2-phenoxyethyl acetate
SMILESCC(=O)OCCOc1ccccc1
InChIInChI=1S/C10H12O3/c1-9(11)12-7-8-13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyWHFKYDMBUMLWDA-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.63
Rot. Bonds4

About 2-phenoxyethyl acetate

2-phenoxyethyl acetate (PubChem CID 22568) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-phenoxyethyl acetate.

Molecular Properties

Compound Name2-phenoxyethyl acetate
PubChem CID22568
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-phenoxyethyl acetate
SMILESCC(=O)OCCOc1ccccc1
InChIInChI=1S/C10H12O3/c1-9(11)12-7-8-13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyWHFKYDMBUMLWDA-UHFFFAOYSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl acetate?
The IUPAC name of 2-phenoxyethyl acetate (CID 22568) is 2-phenoxyethyl acetate.
What is the SMILES notation for 2-phenoxyethyl acetate?
The canonical SMILES for 2-phenoxyethyl acetate is CC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl acetate?
The InChIKey is WHFKYDMBUMLWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-9(11)12-7-8-13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 2-phenoxyethyl acetate?
2-phenoxyethyl acetate has a molecular weight of 180.20 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl acetate is sourced from PubChem (CID 22568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).