About ethyl acetate;octacontahydrate
ethyl acetate;octacontahydrate (PubChem CID 173077486) has the molecular formula C4H168O82
and a molecular weight of 1529.31 g/mol. Its IUPAC name is ethyl acetate;octacontahydrate.
Molecular Properties
| Compound Name | ethyl acetate;octacontahydrate |
|---|
| PubChem CID | 173077486 |
|---|
| Molecular Formula | C4H168O82 |
|---|
| Molecular Weight | 1529.31 g/mol |
|---|
| Exact Mass | 1528.90 |
|---|
| IUPAC Name | ethyl acetate;octacontahydrate |
|---|
| SMILES | CCOC(C)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
|---|
| InChI | InChI=1S/C4H8O2.80H2O/c1-3-6-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3H2,1-2H3;80*1H2 |
|---|
| InChIKey | FEWRDWHPYWALFY-UHFFFAOYSA-N |
|---|
| XLogP | -65.41 |
|---|
| TPSA | 2546.30 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 1 |
|---|
| Heavy Atoms | 86 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 1529.31 |
| LogP ≤ 5 | -65.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of ethyl acetate;octacontahydrate?
The IUPAC name of ethyl acetate;octacontahydrate (CID 173077486) is ethyl acetate;octacontahydrate.
What is the SMILES notation for ethyl acetate;octacontahydrate?
The canonical SMILES for ethyl acetate;octacontahydrate is CCOC(C)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of ethyl acetate;octacontahydrate?
The InChIKey is FEWRDWHPYWALFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.80H2O/c1-3-6-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3H2,1-2H3;80*1H2.
What are the key properties of ethyl acetate;octacontahydrate?
ethyl acetate;octacontahydrate has a molecular weight of 1529.31 g/mol, XLogP of -65.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;octacontahydrate is sourced from PubChem (CID 173077486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).