4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one

C12H18O3 — CID 86036959

IUPAC4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one
SMILESCCCCC1=C(C(=O)C(C)C)COC1=O
InChIInChI=1S/C12H18O3/c1-4-5-6-9-10(7-15-12(9)14)11(13)8(2)3/h8H,4-7H2,1-3H3
InChIKeyUMEVJRXIUAVPNP-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds5

About 4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one

4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one (PubChem CID 86036959) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one
PubChem CID86036959
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one
SMILESCCCCC1=C(C(=O)C(C)C)COC1=O
InChIInChI=1S/C12H18O3/c1-4-5-6-9-10(7-15-12(9)14)11(13)8(2)3/h8H,4-7H2,1-3H3
InChIKeyUMEVJRXIUAVPNP-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one?
The IUPAC name of 4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one (CID 86036959) is 4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one.
What is the SMILES notation for 4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one?
The canonical SMILES for 4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one is CCCCC1=C(C(=O)C(C)C)COC1=O.
What is the InChIKey of 4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one?
The InChIKey is UMEVJRXIUAVPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-6-9-10(7-15-12(9)14)11(13)8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one?
4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one has a molecular weight of 210.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(2-methylpropanoyl)-2H-furan-5-one is sourced from PubChem (CID 86036959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).