4-butylfuran-3-one

C8H12O2 — CID 11062473

IUPAC4-butylfuran-3-one
SMILESCCCCC1=COCC1=O
InChIInChI=1S/C8H12O2/c1-2-3-4-7-5-10-6-8(7)9/h5H,2-4,6H2,1H3
InChIKeyGMIOPWLITMWSQE-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.66
Rot. Bonds3

About 4-butylfuran-3-one

4-butylfuran-3-one (PubChem CID 11062473) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-butylfuran-3-one.

Molecular Properties

Compound Name4-butylfuran-3-one
PubChem CID11062473
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-butylfuran-3-one
SMILESCCCCC1=COCC1=O
InChIInChI=1S/C8H12O2/c1-2-3-4-7-5-10-6-8(7)9/h5H,2-4,6H2,1H3
InChIKeyGMIOPWLITMWSQE-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butylfuran-3-one?
The IUPAC name of 4-butylfuran-3-one (CID 11062473) is 4-butylfuran-3-one.
What is the SMILES notation for 4-butylfuran-3-one?
The canonical SMILES for 4-butylfuran-3-one is CCCCC1=COCC1=O.
What is the InChIKey of 4-butylfuran-3-one?
The InChIKey is GMIOPWLITMWSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-3-4-7-5-10-6-8(7)9/h5H,2-4,6H2,1H3.
What are the key properties of 4-butylfuran-3-one?
4-butylfuran-3-one has a molecular weight of 140.18 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylfuran-3-one is sourced from PubChem (CID 11062473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).