ethyl 3-acetyloxy-3-phenylpropanoate

C13H16O4 — CID 11031860

IUPACethyl 3-acetyloxy-3-phenylpropanoate
SMILESCCOC(=O)CC(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H16O4/c1-3-16-13(15)9-12(17-10(2)14)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyHNOFMAVEDATAJR-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.24
Rot. Bonds5

About ethyl 3-acetyloxy-3-phenylpropanoate

ethyl 3-acetyloxy-3-phenylpropanoate (PubChem CID 11031860) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 3-acetyloxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-3-phenylpropanoate
PubChem CID11031860
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 3-acetyloxy-3-phenylpropanoate
SMILESCCOC(=O)CC(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H16O4/c1-3-16-13(15)9-12(17-10(2)14)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyHNOFMAVEDATAJR-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxy-3-phenylpropanoate?
The IUPAC name of ethyl 3-acetyloxy-3-phenylpropanoate (CID 11031860) is ethyl 3-acetyloxy-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-acetyloxy-3-phenylpropanoate?
The canonical SMILES for ethyl 3-acetyloxy-3-phenylpropanoate is CCOC(=O)CC(OC(C)=O)c1ccccc1.
What is the InChIKey of ethyl 3-acetyloxy-3-phenylpropanoate?
The InChIKey is HNOFMAVEDATAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-13(15)9-12(17-10(2)14)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of ethyl 3-acetyloxy-3-phenylpropanoate?
ethyl 3-acetyloxy-3-phenylpropanoate has a molecular weight of 236.27 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-3-phenylpropanoate is sourced from PubChem (CID 11031860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).