5-acetyl-5-butylfuran-2-one

C10H14O3 — CID 86150789

IUPAC5-acetyl-5-butylfuran-2-one
SMILESCCCCC1(C(C)=O)C=CC(=O)O1
InChIInChI=1S/C10H14O3/c1-3-4-6-10(8(2)11)7-5-9(12)13-10/h5,7H,3-4,6H2,1-2H3
InChIKeyXWAWEMUWKUPNAU-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds4

About 5-acetyl-5-butylfuran-2-one

5-acetyl-5-butylfuran-2-one (PubChem CID 86150789) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-acetyl-5-butylfuran-2-one.

Molecular Properties

Compound Name5-acetyl-5-butylfuran-2-one
PubChem CID86150789
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name5-acetyl-5-butylfuran-2-one
SMILESCCCCC1(C(C)=O)C=CC(=O)O1
InChIInChI=1S/C10H14O3/c1-3-4-6-10(8(2)11)7-5-9(12)13-10/h5,7H,3-4,6H2,1-2H3
InChIKeyXWAWEMUWKUPNAU-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-5-methyl-5-((R)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277938
(R)-5-ethyl-5-((R)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277939
(R)-5-((R)-2-oxoheptan-4-yl)-5-propylfuran-2(5H)-one
CID 86277940
(R)-5-ethyl-5-((R)-2-methyl-6-oxoheptan-4-yl)furan-2(5H)-one
CID 86277954
(R)-5-methyl-5-((S)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277978
(R)-5-ethyl-5-((S)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277979
(R)-5-((S)-2-oxoheptan-4-yl)-5-propylfuran-2(5H)-one
CID 86277980
(R)-5-ethyl-5-((S)-2-methyl-6-oxoheptan-4-yl)furan-2(5H)-one
CID 86277994
7-Hydroxy-7-methyl-6-oxaspiro[4.5]dec-8-en-10-one
CID 135075468
6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
(7S)-7-hydroxy-7-methyl-6-oxaspiro[4.5]dec-8-en-10-one
CID 162412613
5-Butyl-5-ethylfuran-2-one
CID 13056787

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-5-butylfuran-2-one?
The IUPAC name of 5-acetyl-5-butylfuran-2-one (CID 86150789) is 5-acetyl-5-butylfuran-2-one.
What is the SMILES notation for 5-acetyl-5-butylfuran-2-one?
The canonical SMILES for 5-acetyl-5-butylfuran-2-one is CCCCC1(C(C)=O)C=CC(=O)O1.
What is the InChIKey of 5-acetyl-5-butylfuran-2-one?
The InChIKey is XWAWEMUWKUPNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-4-6-10(8(2)11)7-5-9(12)13-10/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 5-acetyl-5-butylfuran-2-one?
5-acetyl-5-butylfuran-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-5-butylfuran-2-one is sourced from PubChem (CID 86150789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).