1-phenylethyl propanoate

C11H14O2 — CID 8432

IUPAC1-phenylethyl propanoate
SMILESCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyWCIQNYOXLZQQMU-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.70
Rot. Bonds3

About 1-phenylethyl propanoate

1-phenylethyl propanoate (PubChem CID 8432) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-phenylethyl propanoate.

Molecular Properties

Compound Name1-phenylethyl propanoate
PubChem CID8432
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-phenylethyl propanoate
SMILESCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyWCIQNYOXLZQQMU-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl propanoate?
The IUPAC name of 1-phenylethyl propanoate (CID 8432) is 1-phenylethyl propanoate.
What is the SMILES notation for 1-phenylethyl propanoate?
The canonical SMILES for 1-phenylethyl propanoate is CCC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl propanoate?
The InChIKey is WCIQNYOXLZQQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of 1-phenylethyl propanoate?
1-phenylethyl propanoate has a molecular weight of 178.23 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl propanoate is sourced from PubChem (CID 8432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).