4-bromo-2-octyl-2H-furan-5-one

C12H19BrO2 — CID 3018650

IUPAC4-bromo-2-octyl-2H-furan-5-one
SMILESCCCCCCCCC1C=C(Br)C(=O)O1
InChIInChI=1S/C12H19BrO2/c1-2-3-4-5-6-7-8-10-9-11(13)12(14)15-10/h9-10H,2-8H2,1H3
InChIKeyZGQBZXNKGVFUJD-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.94
Rot. Bonds7

About 4-bromo-2-octyl-2H-furan-5-one

4-bromo-2-octyl-2H-furan-5-one (PubChem CID 3018650) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 4-bromo-2-octyl-2H-furan-5-one.

Molecular Properties

Compound Name4-bromo-2-octyl-2H-furan-5-one
PubChem CID3018650
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name4-bromo-2-octyl-2H-furan-5-one
SMILESCCCCCCCCC1C=C(Br)C(=O)O1
InChIInChI=1S/C12H19BrO2/c1-2-3-4-5-6-7-8-10-9-11(13)12(14)15-10/h9-10H,2-8H2,1H3
InChIKeyZGQBZXNKGVFUJD-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-bromo-2-octyl-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-octyl-2H-furan-5-one?
The IUPAC name of 4-bromo-2-octyl-2H-furan-5-one (CID 3018650) is 4-bromo-2-octyl-2H-furan-5-one.
What is the SMILES notation for 4-bromo-2-octyl-2H-furan-5-one?
The canonical SMILES for 4-bromo-2-octyl-2H-furan-5-one is CCCCCCCCC1C=C(Br)C(=O)O1.
What is the InChIKey of 4-bromo-2-octyl-2H-furan-5-one?
The InChIKey is ZGQBZXNKGVFUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-2-3-4-5-6-7-8-10-9-11(13)12(14)15-10/h9-10H,2-8H2,1H3.
What are the key properties of 4-bromo-2-octyl-2H-furan-5-one?
4-bromo-2-octyl-2H-furan-5-one has a molecular weight of 275.19 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-octyl-2H-furan-5-one is sourced from PubChem (CID 3018650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).