ethyl 3-ethoxy-3-phenylpropanoate

C13H18O3 — CID 12636345

IUPACethyl 3-ethoxy-3-phenylpropanoate
SMILESCCOC(=O)CC(OCC)c1ccccc1
InChIInChI=1S/C13H18O3/c1-3-15-12(10-13(14)16-4-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyQALWAFOAVYVJDU-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.72
Rot. Bonds6

About ethyl 3-ethoxy-3-phenylpropanoate

ethyl 3-ethoxy-3-phenylpropanoate (PubChem CID 12636345) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-phenylpropanoate
PubChem CID12636345
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 3-ethoxy-3-phenylpropanoate
SMILESCCOC(=O)CC(OCC)c1ccccc1
InChIInChI=1S/C13H18O3/c1-3-15-12(10-13(14)16-4-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyQALWAFOAVYVJDU-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl acetate
CID 8785
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Allyl phenylacetate
CID 15717
Ethyl 3-phenylglycidate
CID 8469
Propyl Benzoate
CID 16846
Benzyl phenylacetate
CID 60999
Phenethyl hexanoate
CID 61384
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Ethyl 3-methyl-3-phenylglycidate
CID 6501

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-3-phenylpropanoate?
The IUPAC name of ethyl 3-ethoxy-3-phenylpropanoate (CID 12636345) is ethyl 3-ethoxy-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-ethoxy-3-phenylpropanoate?
The canonical SMILES for ethyl 3-ethoxy-3-phenylpropanoate is CCOC(=O)CC(OCC)c1ccccc1.
What is the InChIKey of ethyl 3-ethoxy-3-phenylpropanoate?
The InChIKey is QALWAFOAVYVJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-15-12(10-13(14)16-4-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of ethyl 3-ethoxy-3-phenylpropanoate?
ethyl 3-ethoxy-3-phenylpropanoate has a molecular weight of 222.28 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-3-phenylpropanoate is sourced from PubChem (CID 12636345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).