cyclobut-3-ene-1,2-dione;ethyl acetate

C8H10O4 — CID 160724894

IUPACcyclobut-3-ene-1,2-dione;ethyl acetate
SMILESCCOC(C)=O.O=c1ccc1=O
InChIInChI=1S/C4H2O2.C4H8O2/c5-3-1-2-4(3)6;1-3-6-4(2)5/h1-2H;3H2,1-2H3
InChIKeyRTOPVYLWRWLQTC-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.15
Rot. Bonds1

About cyclobut-3-ene-1,2-dione;ethyl acetate

cyclobut-3-ene-1,2-dione;ethyl acetate (PubChem CID 160724894) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is cyclobut-3-ene-1,2-dione;ethyl acetate.

Molecular Properties

Compound Namecyclobut-3-ene-1,2-dione;ethyl acetate
PubChem CID160724894
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namecyclobut-3-ene-1,2-dione;ethyl acetate
SMILESCCOC(C)=O.O=c1ccc1=O
InChIInChI=1S/C4H2O2.C4H8O2/c5-3-1-2-4(3)6;1-3-6-4(2)5/h1-2H;3H2,1-2H3
InChIKeyRTOPVYLWRWLQTC-UHFFFAOYSA-N
XLogP-0.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl acetate;oxoplatinum
CID 158371854
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679

Frequently Asked Questions

What is the IUPAC name of cyclobut-3-ene-1,2-dione;ethyl acetate?
The IUPAC name of cyclobut-3-ene-1,2-dione;ethyl acetate (CID 160724894) is cyclobut-3-ene-1,2-dione;ethyl acetate.
What is the SMILES notation for cyclobut-3-ene-1,2-dione;ethyl acetate?
The canonical SMILES for cyclobut-3-ene-1,2-dione;ethyl acetate is CCOC(C)=O.O=c1ccc1=O.
What is the InChIKey of cyclobut-3-ene-1,2-dione;ethyl acetate?
The InChIKey is RTOPVYLWRWLQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2O2.C4H8O2/c5-3-1-2-4(3)6;1-3-6-4(2)5/h1-2H;3H2,1-2H3.
What are the key properties of cyclobut-3-ene-1,2-dione;ethyl acetate?
cyclobut-3-ene-1,2-dione;ethyl acetate has a molecular weight of 170.16 g/mol, XLogP of -0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobut-3-ene-1,2-dione;ethyl acetate is sourced from PubChem (CID 160724894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).