ethanol;ethyl acetate

C22H62O11 — CID 173022006

IUPACethanol;ethyl acetate
SMILESCCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCOC(C)=O
InChIInChI=1S/C4H8O2.9C2H6O/c1-3-6-4(2)5;9*1-2-3/h3H2,1-2H3;9*3H,2H2,1H3
InChIKeyQHAOVTHIKNGUML-UHFFFAOYSA-N
MW502.73 g/mol
LogP0.56
Rot. Bonds1

About ethanol;ethyl acetate

ethanol;ethyl acetate (PubChem CID 173022006) has the molecular formula C22H62O11 and a molecular weight of 502.73 g/mol. Its IUPAC name is ethanol;ethyl acetate.

Molecular Properties

Compound Nameethanol;ethyl acetate
PubChem CID173022006
Molecular FormulaC22H62O11
Molecular Weight502.73 g/mol
Exact Mass502.43
IUPAC Nameethanol;ethyl acetate
SMILESCCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCOC(C)=O
InChIInChI=1S/C4H8O2.9C2H6O/c1-3-6-4(2)5;9*1-2-3/h3H2,1-2H3;9*3H,2H2,1H3
InChIKeyQHAOVTHIKNGUML-UHFFFAOYSA-N
XLogP0.56
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 50.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze ethanol;ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethanol;ethyl acetate;hydrate
CID 86601158
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl acetate?
The IUPAC name of ethanol;ethyl acetate (CID 173022006) is ethanol;ethyl acetate.
What is the SMILES notation for ethanol;ethyl acetate?
The canonical SMILES for ethanol;ethyl acetate is CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCOC(C)=O.
What is the InChIKey of ethanol;ethyl acetate?
The InChIKey is QHAOVTHIKNGUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.9C2H6O/c1-3-6-4(2)5;9*1-2-3/h3H2,1-2H3;9*3H,2H2,1H3.
What are the key properties of ethanol;ethyl acetate?
ethanol;ethyl acetate has a molecular weight of 502.73 g/mol, XLogP of 0.56, 1 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl acetate is sourced from PubChem (CID 173022006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).