3-bromo-4-butyl-2-methyl-2H-furan-5-one

C9H13BrO2 — CID 11776138

IUPAC3-bromo-4-butyl-2-methyl-2H-furan-5-one
SMILESCCCCC1=C(Br)C(C)OC1=O
InChIInChI=1S/C9H13BrO2/c1-3-4-5-7-8(10)6(2)12-9(7)11/h6H,3-5H2,1-2H3
InChIKeyUGWBBDQPNDSJHF-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.77
Rot. Bonds3

About 3-bromo-4-butyl-2-methyl-2H-furan-5-one

3-bromo-4-butyl-2-methyl-2H-furan-5-one (PubChem CID 11776138) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is 3-bromo-4-butyl-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-bromo-4-butyl-2-methyl-2H-furan-5-one
PubChem CID11776138
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name3-bromo-4-butyl-2-methyl-2H-furan-5-one
SMILESCCCCC1=C(Br)C(C)OC1=O
InChIInChI=1S/C9H13BrO2/c1-3-4-5-7-8(10)6(2)12-9(7)11/h6H,3-5H2,1-2H3
InChIKeyUGWBBDQPNDSJHF-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butyl-2-methyl-2H-furan-5-one?
The IUPAC name of 3-bromo-4-butyl-2-methyl-2H-furan-5-one (CID 11776138) is 3-bromo-4-butyl-2-methyl-2H-furan-5-one.
What is the SMILES notation for 3-bromo-4-butyl-2-methyl-2H-furan-5-one?
The canonical SMILES for 3-bromo-4-butyl-2-methyl-2H-furan-5-one is CCCCC1=C(Br)C(C)OC1=O.
What is the InChIKey of 3-bromo-4-butyl-2-methyl-2H-furan-5-one?
The InChIKey is UGWBBDQPNDSJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-3-4-5-7-8(10)6(2)12-9(7)11/h6H,3-5H2,1-2H3.
What are the key properties of 3-bromo-4-butyl-2-methyl-2H-furan-5-one?
3-bromo-4-butyl-2-methyl-2H-furan-5-one has a molecular weight of 233.10 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butyl-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11776138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).