ethyl acetate;octacontahydrate

C80H320O120 — CID 173010859

IUPACethyl acetate;octacontahydrate
SMILESCCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.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
InChIInChI=1S/20C4H8O2.80H2O/c20*1-3-6-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h20*3H2,1-2H3;80*1H2
InChIKeyXKNMAWWTAZPSPP-UHFFFAOYSA-N
MW3203.32 g/mol
LogP-54.59
Rot. Bonds20

About ethyl acetate;octacontahydrate

ethyl acetate;octacontahydrate (PubChem CID 173010859) has the molecular formula C80H320O120 and a molecular weight of 3203.32 g/mol. Its IUPAC name is ethyl acetate;octacontahydrate.

Molecular Properties

Compound Nameethyl acetate;octacontahydrate
PubChem CID173010859
Molecular FormulaC80H320O120
Molecular Weight3203.32 g/mol
Exact Mass3201.89
IUPAC Nameethyl acetate;octacontahydrate
SMILESCCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.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
InChIInChI=1S/20C4H8O2.80H2O/c20*1-3-6-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h20*3H2,1-2H3;80*1H2
InChIKeyXKNMAWWTAZPSPP-UHFFFAOYSA-N
XLogP-54.59
TPSA3046.00 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds20
Heavy Atoms200
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003203.32
LogP ≤ 5-54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

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Related Compounds

ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;heptahydrate
CID 173010679
ethyl acetate;tetrahydrate
CID 173019761
ethyl acetate;nickel;pentahydrate
CID 175168185
ethyl acetate;methanol;hydrate
CID 87229017
lithium;ethyl acetate;hydroxide;hydrate
CID 174848728
ethanol;ethyl acetate;hydrate
CID 86601158
sodium;ethyl acetate;hydroxide;hydrate
CID 174492243
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;methanol
CID 173029748

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;octacontahydrate?
The IUPAC name of ethyl acetate;octacontahydrate (CID 173010859) is ethyl acetate;octacontahydrate.
What is the SMILES notation for ethyl acetate;octacontahydrate?
The canonical SMILES for ethyl acetate;octacontahydrate is CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.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 XKNMAWWTAZPSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/20C4H8O2.80H2O/c20*1-3-6-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h20*3H2,1-2H3;80*1H2.
What are the key properties of ethyl acetate;octacontahydrate?
ethyl acetate;octacontahydrate has a molecular weight of 3203.32 g/mol, XLogP of -54.59, 20 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;octacontahydrate is sourced from PubChem (CID 173010859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).