ethyl 3-phenylpropanoate

C11H14O2 — CID 16237

IUPACethyl 3-phenylpropanoate
SMILESCCOC(=O)CCc1ccccc1
InChIInChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyJAGZUIGGHGTFHO-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.18
Rot. Bonds4

About ethyl 3-phenylpropanoate

ethyl 3-phenylpropanoate (PubChem CID 16237) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is ethyl 3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-phenylpropanoate
PubChem CID16237
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Nameethyl 3-phenylpropanoate
SMILESCCOC(=O)CCc1ccccc1
InChIInChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyJAGZUIGGHGTFHO-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylpropanoate?
The IUPAC name of ethyl 3-phenylpropanoate (CID 16237) is ethyl 3-phenylpropanoate.
What is the SMILES notation for ethyl 3-phenylpropanoate?
The canonical SMILES for ethyl 3-phenylpropanoate is CCOC(=O)CCc1ccccc1.
What is the InChIKey of ethyl 3-phenylpropanoate?
The InChIKey is JAGZUIGGHGTFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 3-phenylpropanoate?
ethyl 3-phenylpropanoate has a molecular weight of 178.23 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylpropanoate is sourced from PubChem (CID 16237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).