ethyl 2-acetyloxy-3-phenylpropanoate

C13H16O4 — CID 15191616

IUPACethyl 2-acetyloxy-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C13H16O4/c1-3-16-13(15)12(17-10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyNPZXJVJAHYWLJR-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.72
Rot. Bonds5

About ethyl 2-acetyloxy-3-phenylpropanoate

ethyl 2-acetyloxy-3-phenylpropanoate (PubChem CID 15191616) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-acetyloxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-3-phenylpropanoate
PubChem CID15191616
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-acetyloxy-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C13H16O4/c1-3-16-13(15)12(17-10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyNPZXJVJAHYWLJR-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-3-phenylpropanoate?
The IUPAC name of ethyl 2-acetyloxy-3-phenylpropanoate (CID 15191616) is ethyl 2-acetyloxy-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-acetyloxy-3-phenylpropanoate?
The canonical SMILES for ethyl 2-acetyloxy-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)OC(C)=O.
What is the InChIKey of ethyl 2-acetyloxy-3-phenylpropanoate?
The InChIKey is NPZXJVJAHYWLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-13(15)12(17-10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of ethyl 2-acetyloxy-3-phenylpropanoate?
ethyl 2-acetyloxy-3-phenylpropanoate has a molecular weight of 236.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-3-phenylpropanoate is sourced from PubChem (CID 15191616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).