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

C11H15BrO2 — CID 46912756

IUPAC4-bromo-3-hexyl-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(CCCCCC)=C1Br
InChIInChI=1S/C11H15BrO2/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h2-7H2,1H3
InChIKeyAVZPXKJOALWIJS-UHFFFAOYSA-N
MW259.14 g/mol
LogP3.68
Rot. Bonds5

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

4-bromo-3-hexyl-5-methylidenefuran-2-one (PubChem CID 46912756) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is 4-bromo-3-hexyl-5-methylidenefuran-2-one.

Molecular Properties

Compound Name4-bromo-3-hexyl-5-methylidenefuran-2-one
PubChem CID46912756
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name4-bromo-3-hexyl-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(CCCCCC)=C1Br
InChIInChI=1S/C11H15BrO2/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h2-7H2,1H3
InChIKeyAVZPXKJOALWIJS-UHFFFAOYSA-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 4-bromo-3-hexyl-5-methylidenefuran-2-one?
The IUPAC name of 4-bromo-3-hexyl-5-methylidenefuran-2-one (CID 46912756) is 4-bromo-3-hexyl-5-methylidenefuran-2-one.
What is the SMILES notation for 4-bromo-3-hexyl-5-methylidenefuran-2-one?
The canonical SMILES for 4-bromo-3-hexyl-5-methylidenefuran-2-one is C=C1OC(=O)C(CCCCCC)=C1Br.
What is the InChIKey of 4-bromo-3-hexyl-5-methylidenefuran-2-one?
The InChIKey is AVZPXKJOALWIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h2-7H2,1H3.
What are the key properties of 4-bromo-3-hexyl-5-methylidenefuran-2-one?
4-bromo-3-hexyl-5-methylidenefuran-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 4-bromo-3-hexyl-5-methylidenefuran-2-one is sourced from PubChem (CID 46912756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).