3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one

C9H10Br4O2 — CID 10162260

IUPAC3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one
SMILESCCCCC1=C(Br)C(=O)OC1(Br)C(Br)Br
InChIInChI=1S/C9H10Br4O2/c1-2-3-4-5-6(10)7(14)15-9(5,13)8(11)12/h8H,2-4H2,1H3
InChIKeyPMHNHQGTSKDYHL-UHFFFAOYSA-N
MW469.79 g/mol
LogP4.59
Rot. Bonds4

About 3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one

3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one (PubChem CID 10162260) has the molecular formula C9H10Br4O2 and a molecular weight of 469.79 g/mol. Its IUPAC name is 3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one.

Molecular Properties

Compound Name3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one
PubChem CID10162260
Molecular FormulaC9H10Br4O2
Molecular Weight469.79 g/mol
Exact Mass465.74
IUPAC Name3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one
SMILESCCCCC1=C(Br)C(=O)OC1(Br)C(Br)Br
InChIInChI=1S/C9H10Br4O2/c1-2-3-4-5-6(10)7(14)15-9(5,13)8(11)12/h8H,2-4H2,1H3
InChIKeyPMHNHQGTSKDYHL-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.79
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dibromo-5-(bromomethyl)-3-butylfuran-2-one
CID 21636736
4-bromo-3-butyl-2H-furan-5-one
CID 15530807
3-Bromo-5-(bromomethyl)-5-methoxy-4-propylfuran-2-one
CID 9880468
5-Bromo-5-(bromomethyl)-4-hexylfuran-2-one
CID 9924014
(5Z)-3-bromo-5-(bromomethylidene)-4-butylfuran-2-one
CID 9926676
(5Z)-3-bromo-5-(bromomethylidene)-4-hexylfuran-2-one
CID 9967655
5-Bromo-5-(dibromomethyl)-4-propylfuran-2-one
CID 10134161
3,5-Dibromo-5-(bromomethyl)-4-heptylfuran-2-one
CID 10159956
3-Bromo-5-(dibromomethylidene)-4-heptylfuran-2-one
CID 10203010
4-Bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one
CID 10205288
(5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one
CID 10291581
5-bromo-5-bromomethyl-4-heptyl-2(5H)-furanone
CID 22287799

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one?
The IUPAC name of 3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one (CID 10162260) is 3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one.
What is the SMILES notation for 3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one?
The canonical SMILES for 3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one is CCCCC1=C(Br)C(=O)OC1(Br)C(Br)Br.
What is the InChIKey of 3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one?
The InChIKey is PMHNHQGTSKDYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br4O2/c1-2-3-4-5-6(10)7(14)15-9(5,13)8(11)12/h8H,2-4H2,1H3.
What are the key properties of 3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one?
3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one has a molecular weight of 469.79 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-butyl-5-(dibromomethyl)furan-2-one is sourced from PubChem (CID 10162260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).