2-butyl-4,5-dimethylfuran-3-one

C10H16O2 — CID 11994860

IUPAC2-butyl-4,5-dimethylfuran-3-one
SMILESCCCCC1OC(C)=C(C)C1=O
InChIInChI=1S/C10H16O2/c1-4-5-6-9-10(11)7(2)8(3)12-9/h9H,4-6H2,1-3H3
InChIKeyMEFNZDDOZYPJRS-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds3

About 2-butyl-4,5-dimethylfuran-3-one

2-butyl-4,5-dimethylfuran-3-one (PubChem CID 11994860) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-butyl-4,5-dimethylfuran-3-one.

Molecular Properties

Compound Name2-butyl-4,5-dimethylfuran-3-one
PubChem CID11994860
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-butyl-4,5-dimethylfuran-3-one
SMILESCCCCC1OC(C)=C(C)C1=O
InChIInChI=1S/C10H16O2/c1-4-5-6-9-10(11)7(2)8(3)12-9/h9H,4-6H2,1-3H3
InChIKeyMEFNZDDOZYPJRS-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,5-dimethylfuran-3-one?
The IUPAC name of 2-butyl-4,5-dimethylfuran-3-one (CID 11994860) is 2-butyl-4,5-dimethylfuran-3-one.
What is the SMILES notation for 2-butyl-4,5-dimethylfuran-3-one?
The canonical SMILES for 2-butyl-4,5-dimethylfuran-3-one is CCCCC1OC(C)=C(C)C1=O.
What is the InChIKey of 2-butyl-4,5-dimethylfuran-3-one?
The InChIKey is MEFNZDDOZYPJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-6-9-10(11)7(2)8(3)12-9/h9H,4-6H2,1-3H3.
What are the key properties of 2-butyl-4,5-dimethylfuran-3-one?
2-butyl-4,5-dimethylfuran-3-one has a molecular weight of 168.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,5-dimethylfuran-3-one is sourced from PubChem (CID 11994860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).