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

C10H13Br3O3 — CID 44583890

IUPAC4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one
SMILESCCCCC1=C(Br)C(OC)(C(Br)Br)OC1=O
InChIInChI=1S/C10H13Br3O3/c1-3-4-5-6-7(11)10(15-2,9(12)13)16-8(6)14/h9H,3-5H2,1-2H3
InChIKeyXZEZVRZGEWQEOF-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.84
Rot. Bonds5

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

4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one (PubChem CID 44583890) has the molecular formula C10H13Br3O3 and a molecular weight of 420.92 g/mol. Its IUPAC name is 4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one.

Molecular Properties

Compound Name4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one
PubChem CID44583890
Molecular FormulaC10H13Br3O3
Molecular Weight420.92 g/mol
Exact Mass417.84
IUPAC Name4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one
SMILESCCCCC1=C(Br)C(OC)(C(Br)Br)OC1=O
InChIInChI=1S/C10H13Br3O3/c1-3-4-5-6-7(11)10(15-2,9(12)13)16-8(6)14/h9H,3-5H2,1-2H3
InChIKeyXZEZVRZGEWQEOF-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.84
H-Bond Donors ≤ 50
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-methoxyfuran-2-one?
The IUPAC name of 4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one (CID 44583890) is 4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one.
What is the SMILES notation for 4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one?
The canonical SMILES for 4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one is CCCCC1=C(Br)C(OC)(C(Br)Br)OC1=O.
What is the InChIKey of 4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one?
The InChIKey is XZEZVRZGEWQEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br3O3/c1-3-4-5-6-7(11)10(15-2,9(12)13)16-8(6)14/h9H,3-5H2,1-2H3.
What are the key properties of 4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one?
4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one has a molecular weight of 420.92 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one is sourced from PubChem (CID 44583890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).