ethyl acetate;pentacontahydrate

C4H108O52 — CID 173010597

IUPACethyl acetate;pentacontahydrate
SMILESCCOC(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
InChIInChI=1S/C4H8O2.50H2O/c1-3-6-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3H2,1-2H3;50*1H2
InChIKeyARGJHCCPNDQUPT-UHFFFAOYSA-N
MW988.86 g/mol
LogP-40.67
Rot. Bonds1

About ethyl acetate;pentacontahydrate

ethyl acetate;pentacontahydrate (PubChem CID 173010597) has the molecular formula C4H108O52 and a molecular weight of 988.86 g/mol. Its IUPAC name is ethyl acetate;pentacontahydrate.

Molecular Properties

Compound Nameethyl acetate;pentacontahydrate
PubChem CID173010597
Molecular FormulaC4H108O52
Molecular Weight988.86 g/mol
Exact Mass988.58
IUPAC Nameethyl acetate;pentacontahydrate
SMILESCCOC(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
InChIInChI=1S/C4H8O2.50H2O/c1-3-6-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3H2,1-2H3;50*1H2
InChIKeyARGJHCCPNDQUPT-UHFFFAOYSA-N
XLogP-40.67
TPSA1601.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500988.86
LogP ≤ 5-40.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 173077486
ethyl acetate;pentahydrate
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ethyl acetate;octacontahydrate
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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
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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;pentacontahydrate?
The IUPAC name of ethyl acetate;pentacontahydrate (CID 173010597) is ethyl acetate;pentacontahydrate.
What is the SMILES notation for ethyl acetate;pentacontahydrate?
The canonical SMILES for ethyl acetate;pentacontahydrate is 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.
What is the InChIKey of ethyl acetate;pentacontahydrate?
The InChIKey is ARGJHCCPNDQUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.50H2O/c1-3-6-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3H2,1-2H3;50*1H2.
What are the key properties of ethyl acetate;pentacontahydrate?
ethyl acetate;pentacontahydrate has a molecular weight of 988.86 g/mol, XLogP of -40.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;pentacontahydrate is sourced from PubChem (CID 173010597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).