(5-oxo-2H-furan-3-yl) acetate

C6H6O4 — CID 12565887

IUPAC(5-oxo-2H-furan-3-yl) acetate
SMILESCC(=O)OC1=CC(=O)OC1
InChIInChI=1S/C6H6O4/c1-4(7)10-5-2-6(8)9-3-5/h2H,3H2,1H3
InChIKeyQQGUQQDECZZTBO-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.01
Rot. Bonds1

About (5-oxo-2H-furan-3-yl) acetate

(5-oxo-2H-furan-3-yl) acetate (PubChem CID 12565887) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is (5-oxo-2H-furan-3-yl) acetate.

Molecular Properties

Compound Name(5-oxo-2H-furan-3-yl) acetate
PubChem CID12565887
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name(5-oxo-2H-furan-3-yl) acetate
SMILESCC(=O)OC1=CC(=O)OC1
InChIInChI=1S/C6H6O4/c1-4(7)10-5-2-6(8)9-3-5/h2H,3H2,1H3
InChIKeyQQGUQQDECZZTBO-UHFFFAOYSA-N
XLogP-0.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-2H-furan-3-yl) acetate?
The IUPAC name of (5-oxo-2H-furan-3-yl) acetate (CID 12565887) is (5-oxo-2H-furan-3-yl) acetate.
What is the SMILES notation for (5-oxo-2H-furan-3-yl) acetate?
The canonical SMILES for (5-oxo-2H-furan-3-yl) acetate is CC(=O)OC1=CC(=O)OC1.
What is the InChIKey of (5-oxo-2H-furan-3-yl) acetate?
The InChIKey is QQGUQQDECZZTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-4(7)10-5-2-6(8)9-3-5/h2H,3H2,1H3.
What are the key properties of (5-oxo-2H-furan-3-yl) acetate?
(5-oxo-2H-furan-3-yl) acetate has a molecular weight of 142.11 g/mol, XLogP of -0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2H-furan-3-yl) acetate is sourced from PubChem (CID 12565887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).