ethyl acetate;heptahydrate

C4H22O9 — CID 173010679

IUPACethyl acetate;heptahydrate
SMILESCCOC(C)=O.O.O.O.O.O.O.O
InChIInChI=1S/C4H8O2.7H2O/c1-3-6-4(2)5;;;;;;;/h3H2,1-2H3;7*1H2
InChIKeyMSYXDXSWGMRCHV-UHFFFAOYSA-N
MW214.21 g/mol
LogP-5.20
Rot. Bonds1

About ethyl acetate;heptahydrate

ethyl acetate;heptahydrate (PubChem CID 173010679) has the molecular formula C4H22O9 and a molecular weight of 214.21 g/mol. Its IUPAC name is ethyl acetate;heptahydrate.

Molecular Properties

Compound Nameethyl acetate;heptahydrate
PubChem CID173010679
Molecular FormulaC4H22O9
Molecular Weight214.21 g/mol
Exact Mass214.13
IUPAC Nameethyl acetate;heptahydrate
SMILESCCOC(C)=O.O.O.O.O.O.O.O
InChIInChI=1S/C4H8O2.7H2O/c1-3-6-4(2)5;;;;;;;/h3H2,1-2H3;7*1H2
InChIKeyMSYXDXSWGMRCHV-UHFFFAOYSA-N
XLogP-5.20
TPSA246.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 5-5.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173010859
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;heptahydrate?
The IUPAC name of ethyl acetate;heptahydrate (CID 173010679) is ethyl acetate;heptahydrate.
What is the SMILES notation for ethyl acetate;heptahydrate?
The canonical SMILES for ethyl acetate;heptahydrate is CCOC(C)=O.O.O.O.O.O.O.O.
What is the InChIKey of ethyl acetate;heptahydrate?
The InChIKey is MSYXDXSWGMRCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.7H2O/c1-3-6-4(2)5;;;;;;;/h3H2,1-2H3;7*1H2.
What are the key properties of ethyl acetate;heptahydrate?
ethyl acetate;heptahydrate has a molecular weight of 214.21 g/mol, XLogP of -5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;heptahydrate is sourced from PubChem (CID 173010679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).