3-bromo-4-butyl-5-methylidenefuran-2-one

C9H11BrO2 — CID 22287785

IUPAC3-bromo-4-butyl-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(Br)=C1CCCC
InChIInChI=1S/C9H11BrO2/c1-3-4-5-7-6(2)12-9(11)8(7)10/h2-5H2,1H3
InChIKeyQRJPCJLDBGOWHA-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.90
Rot. Bonds3

About 3-bromo-4-butyl-5-methylidenefuran-2-one

3-bromo-4-butyl-5-methylidenefuran-2-one (PubChem CID 22287785) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 3-bromo-4-butyl-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-bromo-4-butyl-5-methylidenefuran-2-one
PubChem CID22287785
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name3-bromo-4-butyl-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(Br)=C1CCCC
InChIInChI=1S/C9H11BrO2/c1-3-4-5-7-6(2)12-9(11)8(7)10/h2-5H2,1H3
InChIKeyQRJPCJLDBGOWHA-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.90
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-5-methylidenefuran-2-one?
The IUPAC name of 3-bromo-4-butyl-5-methylidenefuran-2-one (CID 22287785) is 3-bromo-4-butyl-5-methylidenefuran-2-one.
What is the SMILES notation for 3-bromo-4-butyl-5-methylidenefuran-2-one?
The canonical SMILES for 3-bromo-4-butyl-5-methylidenefuran-2-one is C=C1OC(=O)C(Br)=C1CCCC.
What is the InChIKey of 3-bromo-4-butyl-5-methylidenefuran-2-one?
The InChIKey is QRJPCJLDBGOWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-3-4-5-7-6(2)12-9(11)8(7)10/h2-5H2,1H3.
What are the key properties of 3-bromo-4-butyl-5-methylidenefuran-2-one?
3-bromo-4-butyl-5-methylidenefuran-2-one has a molecular weight of 231.09 g/mol, XLogP of 2.90, 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-5-methylidenefuran-2-one is sourced from PubChem (CID 22287785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).