(5-acetylfuran-3-yl)methyl acetate

C9H10O4 — CID 18367906

IUPAC(5-acetylfuran-3-yl)methyl acetate
SMILESCC(=O)OCc1coc(C(C)=O)c1
InChIInChI=1S/C9H10O4/c1-6(10)9-3-8(5-13-9)4-12-7(2)11/h3,5H,4H2,1-2H3
InChIKeyQJRZGQANUXWEQN-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.55
Rot. Bonds3

About (5-acetylfuran-3-yl)methyl acetate

(5-acetylfuran-3-yl)methyl acetate (PubChem CID 18367906) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (5-acetylfuran-3-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetylfuran-3-yl)methyl acetate
PubChem CID18367906
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(5-acetylfuran-3-yl)methyl acetate
SMILESCC(=O)OCc1coc(C(C)=O)c1
InChIInChI=1S/C9H10O4/c1-6(10)9-3-8(5-13-9)4-12-7(2)11/h3,5H,4H2,1-2H3
InChIKeyQJRZGQANUXWEQN-UHFFFAOYSA-N
XLogP1.55
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-acetylfuran-3-yl)methyl acetate?
The IUPAC name of (5-acetylfuran-3-yl)methyl acetate (CID 18367906) is (5-acetylfuran-3-yl)methyl acetate.
What is the SMILES notation for (5-acetylfuran-3-yl)methyl acetate?
The canonical SMILES for (5-acetylfuran-3-yl)methyl acetate is CC(=O)OCc1coc(C(C)=O)c1.
What is the InChIKey of (5-acetylfuran-3-yl)methyl acetate?
The InChIKey is QJRZGQANUXWEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-6(10)9-3-8(5-13-9)4-12-7(2)11/h3,5H,4H2,1-2H3.
What are the key properties of (5-acetylfuran-3-yl)methyl acetate?
(5-acetylfuran-3-yl)methyl acetate has a molecular weight of 182.17 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetylfuran-3-yl)methyl acetate is sourced from PubChem (CID 18367906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).