(5Z)-5-(bromomethylidene)-3-hexylfuran-2-one

C11H15BrO2 — CID 52941579

IUPAC(5Z)-5-(bromomethylidene)-3-hexylfuran-2-one
SMILESCCCCCCC1=C/C(=C/Br)OC1=O
InChIInChI=1S/C11H15BrO2/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h7-8H,2-6H2,1H3/b10-8-
InChIKeyBIRDTHDFEIXLCW-NTMALXAHSA-N
MW259.14 g/mol
LogP3.68
Rot. Bonds5

About (5Z)-5-(bromomethylidene)-3-hexylfuran-2-one

(5Z)-5-(bromomethylidene)-3-hexylfuran-2-one (PubChem CID 52941579) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is (5Z)-5-(bromomethylidene)-3-hexylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-(bromomethylidene)-3-hexylfuran-2-one
PubChem CID52941579
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name(5Z)-5-(bromomethylidene)-3-hexylfuran-2-one
SMILESCCCCCCC1=C/C(=C/Br)OC1=O
InChIInChI=1S/C11H15BrO2/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h7-8H,2-6H2,1H3/b10-8-
InChIKeyBIRDTHDFEIXLCW-NTMALXAHSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(bromomethylidene)-3-hexylfuran-2-one?
The IUPAC name of (5Z)-5-(bromomethylidene)-3-hexylfuran-2-one (CID 52941579) is (5Z)-5-(bromomethylidene)-3-hexylfuran-2-one.
What is the SMILES notation for (5Z)-5-(bromomethylidene)-3-hexylfuran-2-one?
The canonical SMILES for (5Z)-5-(bromomethylidene)-3-hexylfuran-2-one is CCCCCCC1=C/C(=C/Br)OC1=O.
What is the InChIKey of (5Z)-5-(bromomethylidene)-3-hexylfuran-2-one?
The InChIKey is BIRDTHDFEIXLCW-NTMALXAHSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h7-8H,2-6H2,1H3/b10-8-.
What are the key properties of (5Z)-5-(bromomethylidene)-3-hexylfuran-2-one?
(5Z)-5-(bromomethylidene)-3-hexylfuran-2-one has a molecular weight of 259.14 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(bromomethylidene)-3-hexylfuran-2-one is sourced from PubChem (CID 52941579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).