2-phenoxyethyl octanoate

C16H24O3 — CID 59236950

IUPAC2-phenoxyethyl octanoate
SMILESCCCCCCCC(=O)OCCOc1ccccc1
InChIInChI=1S/C16H24O3/c1-2-3-4-5-9-12-16(17)19-14-13-18-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
InChIKeyFTLLYZOWBWEERE-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.97
Rot. Bonds10

About 2-phenoxyethyl octanoate

2-phenoxyethyl octanoate (PubChem CID 59236950) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-phenoxyethyl octanoate.

Molecular Properties

Compound Name2-phenoxyethyl octanoate
PubChem CID59236950
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-phenoxyethyl octanoate
SMILESCCCCCCCC(=O)OCCOc1ccccc1
InChIInChI=1S/C16H24O3/c1-2-3-4-5-9-12-16(17)19-14-13-18-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
InChIKeyFTLLYZOWBWEERE-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.97
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 octanoate?
The IUPAC name of 2-phenoxyethyl octanoate (CID 59236950) is 2-phenoxyethyl octanoate.
What is the SMILES notation for 2-phenoxyethyl octanoate?
The canonical SMILES for 2-phenoxyethyl octanoate is CCCCCCCC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl octanoate?
The InChIKey is FTLLYZOWBWEERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-2-3-4-5-9-12-16(17)19-14-13-18-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3.
What are the key properties of 2-phenoxyethyl octanoate?
2-phenoxyethyl octanoate has a molecular weight of 264.36 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl octanoate is sourced from PubChem (CID 59236950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).