4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one

C9H11Br3O3 — CID 14017701

IUPAC4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one
SMILESCCCCC1=C(Br)C(O)(C(Br)Br)OC1=O
InChIInChI=1S/C9H11Br3O3/c1-2-3-4-5-6(10)9(14,8(11)12)15-7(5)13/h8,14H,2-4H2,1H3
InChIKeyJCYSHOZCQQQZIK-UHFFFAOYSA-N
MW406.90 g/mol
LogP3.19
Rot. Bonds4

About 4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one

4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one (PubChem CID 14017701) has the molecular formula C9H11Br3O3 and a molecular weight of 406.90 g/mol. Its IUPAC name is 4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one.

Molecular Properties

Compound Name4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one
PubChem CID14017701
Molecular FormulaC9H11Br3O3
Molecular Weight406.90 g/mol
Exact Mass403.83
IUPAC Name4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one
SMILESCCCCC1=C(Br)C(O)(C(Br)Br)OC1=O
InChIInChI=1S/C9H11Br3O3/c1-2-3-4-5-6(10)9(14,8(11)12)15-7(5)13/h8,14H,2-4H2,1H3
InChIKeyJCYSHOZCQQQZIK-UHFFFAOYSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one?
The IUPAC name of 4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one (CID 14017701) is 4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one.
What is the SMILES notation for 4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one?
The canonical SMILES for 4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one is CCCCC1=C(Br)C(O)(C(Br)Br)OC1=O.
What is the InChIKey of 4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one?
The InChIKey is JCYSHOZCQQQZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br3O3/c1-2-3-4-5-6(10)9(14,8(11)12)15-7(5)13/h8,14H,2-4H2,1H3.
What are the key properties of 4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one?
4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one has a molecular weight of 406.90 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-butyl-5-(dibromomethyl)-5-hydroxyfuran-2-one is sourced from PubChem (CID 14017701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).