4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one

C14H16O3 — CID 4580793

IUPAC4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one
SMILESCC(=O)CCc1ccc(C(C)c2ccco2)o1
InChIInChI=1S/C14H16O3/c1-10(15)5-6-12-7-8-14(17-12)11(2)13-4-3-9-16-13/h3-4,7-9,11H,5-6H2,1-2H3
InChIKeyLMKMNWRYPTWVGO-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.55
Rot. Bonds5

About 4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one

4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one (PubChem CID 4580793) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one
PubChem CID4580793
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one
SMILESCC(=O)CCc1ccc(C(C)c2ccco2)o1
InChIInChI=1S/C14H16O3/c1-10(15)5-6-12-7-8-14(17-12)11(2)13-4-3-9-16-13/h3-4,7-9,11H,5-6H2,1-2H3
InChIKeyLMKMNWRYPTWVGO-UHFFFAOYSA-N
XLogP3.55
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one?
The IUPAC name of 4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one (CID 4580793) is 4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one.
What is the SMILES notation for 4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one?
The canonical SMILES for 4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one is CC(=O)CCc1ccc(C(C)c2ccco2)o1.
What is the InChIKey of 4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one?
The InChIKey is LMKMNWRYPTWVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-10(15)5-6-12-7-8-14(17-12)11(2)13-4-3-9-16-13/h3-4,7-9,11H,5-6H2,1-2H3.
What are the key properties of 4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one?
4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one has a molecular weight of 232.28 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(furan-2-yl)ethyl]furan-2-yl]butan-2-one is sourced from PubChem (CID 4580793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).