ethyl acetate;tetrahydrate

C24H56O16 — CID 173019761

IUPACethyl acetate;tetrahydrate
SMILESCCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.O.O.O.O
InChIInChI=1S/6C4H8O2.4H2O/c6*1-3-6-4(2)5;;;;/h6*3H2,1-2H3;4*1H2
InChIKeyBCWDGUOLODUQBD-UHFFFAOYSA-N
MW600.70 g/mol
LogP0.12
Rot. Bonds6

About ethyl acetate;tetrahydrate

ethyl acetate;tetrahydrate (PubChem CID 173019761) has the molecular formula C24H56O16 and a molecular weight of 600.70 g/mol. Its IUPAC name is ethyl acetate;tetrahydrate.

Molecular Properties

Compound Nameethyl acetate;tetrahydrate
PubChem CID173019761
Molecular FormulaC24H56O16
Molecular Weight600.70 g/mol
Exact Mass600.36
IUPAC Nameethyl acetate;tetrahydrate
SMILESCCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.O.O.O.O
InChIInChI=1S/6C4H8O2.4H2O/c6*1-3-6-4(2)5;;;;/h6*3H2,1-2H3;4*1H2
InChIKeyBCWDGUOLODUQBD-UHFFFAOYSA-N
XLogP0.12
TPSA283.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
ethyl acetate;methanol;hydrate
CID 87229017
ethyl acetate;nickel;pentahydrate
CID 175168185
sodium;ethyl acetate;hydroxide;hydrate
CID 174492243
lithium;ethyl acetate;hydroxide;hydrate
CID 174848728
ethanol;ethyl acetate;hydrate
CID 86601158
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;λ2-plumbane
CID 173068495

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;tetrahydrate?
The IUPAC name of ethyl acetate;tetrahydrate (CID 173019761) is ethyl acetate;tetrahydrate.
What is the SMILES notation for ethyl acetate;tetrahydrate?
The canonical SMILES for ethyl acetate;tetrahydrate is CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.O.O.O.O.
What is the InChIKey of ethyl acetate;tetrahydrate?
The InChIKey is BCWDGUOLODUQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/6C4H8O2.4H2O/c6*1-3-6-4(2)5;;;;/h6*3H2,1-2H3;4*1H2.
What are the key properties of ethyl acetate;tetrahydrate?
ethyl acetate;tetrahydrate has a molecular weight of 600.70 g/mol, XLogP of 0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;tetrahydrate is sourced from PubChem (CID 173019761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).