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

C8H11BrO2 — CID 15530807

IUPAC4-bromo-3-butyl-2H-furan-5-one
SMILESCCCCC1=C(Br)C(=O)OC1
InChIInChI=1S/C8H11BrO2/c1-2-3-4-6-5-11-8(10)7(6)9/h2-5H2,1H3
InChIKeyROUXDGRNXQLJHB-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.38
Rot. Bonds3

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

4-bromo-3-butyl-2H-furan-5-one (PubChem CID 15530807) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 4-bromo-3-butyl-2H-furan-5-one.

Molecular Properties

Compound Name4-bromo-3-butyl-2H-furan-5-one
PubChem CID15530807
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name4-bromo-3-butyl-2H-furan-5-one
SMILESCCCCC1=C(Br)C(=O)OC1
InChIInChI=1S/C8H11BrO2/c1-2-3-4-6-5-11-8(10)7(6)9/h2-5H2,1H3
InChIKeyROUXDGRNXQLJHB-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

InChI=1/C9H13BrO2/c1-2-12-9(11)8(10)7-5-3-4-6-7/h2-6H2,1H
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4-Butyl-3-methylfuran-2(5H)-one
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(2-Bromocyclohexen-1-yl)methyl acetate
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4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one
CID 11174981
4-bromo-3-octyl-2H-furan-5-one
CID 15530805
4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one
CID 15530806
3,5-Dibromo-4-butyl-5-(dibromomethyl)furan-2-one
CID 10162260
Ethyl 2-bromocyclopentene-1-carboxylate
CID 18357951
1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate
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3-Bromo-4-butyl-5-methylidenefuran-2-one
CID 22287785

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-butyl-2H-furan-5-one?
The IUPAC name of 4-bromo-3-butyl-2H-furan-5-one (CID 15530807) is 4-bromo-3-butyl-2H-furan-5-one.
What is the SMILES notation for 4-bromo-3-butyl-2H-furan-5-one?
The canonical SMILES for 4-bromo-3-butyl-2H-furan-5-one is CCCCC1=C(Br)C(=O)OC1.
What is the InChIKey of 4-bromo-3-butyl-2H-furan-5-one?
The InChIKey is ROUXDGRNXQLJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-2-3-4-6-5-11-8(10)7(6)9/h2-5H2,1H3.
What are the key properties of 4-bromo-3-butyl-2H-furan-5-one?
4-bromo-3-butyl-2H-furan-5-one has a molecular weight of 219.08 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-butyl-2H-furan-5-one is sourced from PubChem (CID 15530807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).