ethyl acetate;methanol

C31H68O17 — CID 173029748

IUPACethyl acetate;methanol
SMILESCCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CO.CO.CO
InChIInChI=1S/7C4H8O2.3CH4O/c7*1-3-6-4(2)5;3*1-2/h7*3H2,1-2H3;3*2H,1H3
InChIKeyUEYNOHMYIDQLFR-UHFFFAOYSA-N
MW712.87 g/mol
LogP2.81
Rot. Bonds7

About ethyl acetate;methanol

ethyl acetate;methanol (PubChem CID 173029748) has the molecular formula C31H68O17 and a molecular weight of 712.87 g/mol. Its IUPAC name is ethyl acetate;methanol.

Molecular Properties

Compound Nameethyl acetate;methanol
PubChem CID173029748
Molecular FormulaC31H68O17
Molecular Weight712.87 g/mol
Exact Mass712.45
IUPAC Nameethyl acetate;methanol
SMILESCCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CO.CO.CO
InChIInChI=1S/7C4H8O2.3CH4O/c7*1-3-6-4(2)5;3*1-2/h7*3H2,1-2H3;3*2H,1H3
InChIKeyUEYNOHMYIDQLFR-UHFFFAOYSA-N
XLogP2.81
TPSA244.79 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.87
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl acetate;methanol 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;methanol
CID 173278723
ethyl acetate;methanol;hydrate
CID 87229017
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
CID 157409555
CID 157409555
ethyl acetate;pentahydrate
CID 173286699

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;methanol?
The IUPAC name of ethyl acetate;methanol (CID 173029748) is ethyl acetate;methanol.
What is the SMILES notation for ethyl acetate;methanol?
The canonical SMILES for ethyl acetate;methanol is CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CO.CO.CO.
What is the InChIKey of ethyl acetate;methanol?
The InChIKey is UEYNOHMYIDQLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/7C4H8O2.3CH4O/c7*1-3-6-4(2)5;3*1-2/h7*3H2,1-2H3;3*2H,1H3.
What are the key properties of ethyl acetate;methanol?
ethyl acetate;methanol has a molecular weight of 712.87 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;methanol is sourced from PubChem (CID 173029748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).