ethyl acetate;propan-2-ol;hydrate

C7H18O4 — CID 22041847

IUPACethyl acetate;propan-2-ol;hydrate
SMILESCC(C)O.CCOC(C)=O.O
InChIInChI=1S/C4H8O2.C3H8O.H2O/c1-3-6-4(2)5;1-3(2)4;/h3H2,1-2H3;3-4H,1-2H3;1H2
InChIKeyGIGAVEHCPDOYLJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.13
Rot. Bonds1

About ethyl acetate;propan-2-ol;hydrate

ethyl acetate;propan-2-ol;hydrate (PubChem CID 22041847) has the molecular formula C7H18O4 and a molecular weight of 166.22 g/mol. Its IUPAC name is ethyl acetate;propan-2-ol;hydrate.

Molecular Properties

Compound Nameethyl acetate;propan-2-ol;hydrate
PubChem CID22041847
Molecular FormulaC7H18O4
Molecular Weight166.22 g/mol
Exact Mass166.12
IUPAC Nameethyl acetate;propan-2-ol;hydrate
SMILESCC(C)O.CCOC(C)=O.O
InChIInChI=1S/C4H8O2.C3H8O.H2O/c1-3-6-4(2)5;1-3(2)4;/h3H2,1-2H3;3-4H,1-2H3;1H2
InChIKeyGIGAVEHCPDOYLJ-UHFFFAOYSA-N
XLogP0.13
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl acetate;propan-2-ol;hydrate 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

ethyl acetate;bis(propan-2-ol)
CID 87186921
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;tetrahydrate
CID 173019761
ethyl acetate;nickel;pentahydrate
CID 175168185
ethyl acetate;methanol;hydrate
CID 87229017
ethyl acetate;ethyl hydrogen carbonate;propan-2-ol
CID 87097061
bis(butan-2-ol);ethyl acetate
CID 139558654

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;propan-2-ol;hydrate?
The IUPAC name of ethyl acetate;propan-2-ol;hydrate (CID 22041847) is ethyl acetate;propan-2-ol;hydrate.
What is the SMILES notation for ethyl acetate;propan-2-ol;hydrate?
The canonical SMILES for ethyl acetate;propan-2-ol;hydrate is CC(C)O.CCOC(C)=O.O.
What is the InChIKey of ethyl acetate;propan-2-ol;hydrate?
The InChIKey is GIGAVEHCPDOYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H8O.H2O/c1-3-6-4(2)5;1-3(2)4;/h3H2,1-2H3;3-4H,1-2H3;1H2.
What are the key properties of ethyl acetate;propan-2-ol;hydrate?
ethyl acetate;propan-2-ol;hydrate has a molecular weight of 166.22 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;propan-2-ol;hydrate is sourced from PubChem (CID 22041847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).