ethyl 3-(4-methoxyphenyl)butanoate

C13H18O3 — CID 12527400

IUPACethyl 3-(4-methoxyphenyl)butanoate
SMILESCCOC(=O)CC(C)c1ccc(OC)cc1
InChIInChI=1S/C13H18O3/c1-4-16-13(14)9-10(2)11-5-7-12(15-3)8-6-11/h5-8,10H,4,9H2,1-3H3
InChIKeyORAUFGIENZKKPP-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.75
Rot. Bonds5

About ethyl 3-(4-methoxyphenyl)butanoate

ethyl 3-(4-methoxyphenyl)butanoate (PubChem CID 12527400) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)butanoate
PubChem CID12527400
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 3-(4-methoxyphenyl)butanoate
SMILESCCOC(=O)CC(C)c1ccc(OC)cc1
InChIInChI=1S/C13H18O3/c1-4-16-13(14)9-10(2)11-5-7-12(15-3)8-6-11/h5-8,10H,4,9H2,1-3H3
InChIKeyORAUFGIENZKKPP-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)butanoate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)butanoate (CID 12527400) is ethyl 3-(4-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)butanoate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)butanoate is CCOC(=O)CC(C)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)butanoate?
The InChIKey is ORAUFGIENZKKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-16-13(14)9-10(2)11-5-7-12(15-3)8-6-11/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)butanoate?
ethyl 3-(4-methoxyphenyl)butanoate has a molecular weight of 222.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)butanoate is sourced from PubChem (CID 12527400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).