ethyl acetate

C4H7O2- — CID 58612452

IUPACethyl acetate
SMILES[CH2-]COC(C)=O
InChIInChI=1S/C4H7O2/c1-3-6-4(2)5/h1,3H2,2H3/q-1
InChIKeyFXWOGHZYZABLOS-UHFFFAOYSA-N
MW87.10 g/mol
LogP0.38
Rot. Bonds1

About ethyl acetate

ethyl acetate (PubChem CID 58612452) has the molecular formula C4H7O2- and a molecular weight of 87.10 g/mol. Its IUPAC name is ethyl acetate.

Molecular Properties

Compound Nameethyl acetate
PubChem CID58612452
Molecular FormulaC4H7O2-
Molecular Weight87.10 g/mol
Exact Mass87.05
IUPAC Nameethyl acetate
SMILES[CH2-]COC(C)=O
InChIInChI=1S/C4H7O2/c1-3-6-4(2)5/h1,3H2,2H3/q-1
InChIKeyFXWOGHZYZABLOS-UHFFFAOYSA-N
XLogP0.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.10
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

potassium;ethyl acetate;fluoroethane;tetrafluoromethane
CID 158924764
propyl acetate;yttrium
CID 147207265
acetyloxymethyl acetate;azane
CID 172795061
ethane;ethyl acetate;zinc
CID 158780860
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
aminomethyl acetate;dihydrochloride
CID 175752598
aminomethyl acetate;hydrate
CID 173252999

Frequently Asked Questions

What is the IUPAC name of ethyl acetate?
The IUPAC name of ethyl acetate (CID 58612452) is ethyl acetate.
What is the SMILES notation for ethyl acetate?
The canonical SMILES for ethyl acetate is [CH2-]COC(C)=O.
What is the InChIKey of ethyl acetate?
The InChIKey is FXWOGHZYZABLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7O2/c1-3-6-4(2)5/h1,3H2,2H3/q-1.
What are the key properties of ethyl acetate?
ethyl acetate has a molecular weight of 87.10 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate is sourced from PubChem (CID 58612452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).