3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one

C12H17Br3O2 — CID 10159956

IUPAC3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one
SMILESCCCCCCCC1=C(Br)C(=O)OC1(Br)CBr
InChIInChI=1S/C12H17Br3O2/c1-2-3-4-5-6-7-9-10(14)11(16)17-12(9,15)8-13/h2-8H2,1H3
InChIKeyJESDQVUXQYZMLA-UHFFFAOYSA-N
MW432.98 g/mol
LogP5.04
Rot. Bonds7

About 3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one

3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one (PubChem CID 10159956) has the molecular formula C12H17Br3O2 and a molecular weight of 432.98 g/mol. Its IUPAC name is 3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one.

Molecular Properties

Compound Name3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one
PubChem CID10159956
Molecular FormulaC12H17Br3O2
Molecular Weight432.98 g/mol
Exact Mass429.88
IUPAC Name3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one
SMILESCCCCCCCC1=C(Br)C(=O)OC1(Br)CBr
InChIInChI=1S/C12H17Br3O2/c1-2-3-4-5-6-7-9-10(14)11(16)17-12(9,15)8-13/h2-8H2,1H3
InChIKeyJESDQVUXQYZMLA-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.98
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one?
The IUPAC name of 3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one (CID 10159956) is 3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one.
What is the SMILES notation for 3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one?
The canonical SMILES for 3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one is CCCCCCCC1=C(Br)C(=O)OC1(Br)CBr.
What is the InChIKey of 3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one?
The InChIKey is JESDQVUXQYZMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br3O2/c1-2-3-4-5-6-7-9-10(14)11(16)17-12(9,15)8-13/h2-8H2,1H3.
What are the key properties of 3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one?
3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one has a molecular weight of 432.98 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-5-(bromomethyl)-4-heptylfuran-2-one is sourced from PubChem (CID 10159956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).