ethyl acetate;methanol;hydrate

C5H14O4 — CID 87229017

IUPACethyl acetate;methanol;hydrate
SMILESCCOC(C)=O.CO.O
InChIInChI=1S/C4H8O2.CH4O.H2O/c1-3-6-4(2)5;1-2;/h3H2,1-2H3;2H,1H3;1H2
InChIKeyINCWELKXTZCRSA-UHFFFAOYSA-N
MW138.16 g/mol
LogP-0.65
Rot. Bonds1

About ethyl acetate;methanol;hydrate

ethyl acetate;methanol;hydrate (PubChem CID 87229017) has the molecular formula C5H14O4 and a molecular weight of 138.16 g/mol. Its IUPAC name is ethyl acetate;methanol;hydrate.

Molecular Properties

Compound Nameethyl acetate;methanol;hydrate
PubChem CID87229017
Molecular FormulaC5H14O4
Molecular Weight138.16 g/mol
Exact Mass138.09
IUPAC Nameethyl acetate;methanol;hydrate
SMILESCCOC(C)=O.CO.O
InChIInChI=1S/C4H8O2.CH4O.H2O/c1-3-6-4(2)5;1-2;/h3H2,1-2H3;2H,1H3;1H2
InChIKeyINCWELKXTZCRSA-UHFFFAOYSA-N
XLogP-0.65
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.16
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;methanol;hydrate?
The IUPAC name of ethyl acetate;methanol;hydrate (CID 87229017) is ethyl acetate;methanol;hydrate.
What is the SMILES notation for ethyl acetate;methanol;hydrate?
The canonical SMILES for ethyl acetate;methanol;hydrate is CCOC(C)=O.CO.O.
What is the InChIKey of ethyl acetate;methanol;hydrate?
The InChIKey is INCWELKXTZCRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.CH4O.H2O/c1-3-6-4(2)5;1-2;/h3H2,1-2H3;2H,1H3;1H2.
What are the key properties of ethyl acetate;methanol;hydrate?
ethyl acetate;methanol;hydrate has a molecular weight of 138.16 g/mol, XLogP of -0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;methanol;hydrate is sourced from PubChem (CID 87229017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).