2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide

C13H15Br3O3 — CID 140520727

IUPAC2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide
SMILESCCCCCCC(C(=O)Br)C1=C(Br)C(=CBr)OC1=O
InChIInChI=1S/C13H15Br3O3/c1-2-3-4-5-6-8(12(16)17)10-11(15)9(7-14)19-13(10)18/h7-8H,2-6H2,1H3
InChIKeyAJZPLHSJCNFLML-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.94
Rot. Bonds7

About 2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide

2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide (PubChem CID 140520727) has the molecular formula C13H15Br3O3 and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide.

Molecular Properties

Compound Name2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide
PubChem CID140520727
Molecular FormulaC13H15Br3O3
Molecular Weight458.97 g/mol
Exact Mass455.86
IUPAC Name2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide
SMILESCCCCCCC(C(=O)Br)C1=C(Br)C(=CBr)OC1=O
InChIInChI=1S/C13H15Br3O3/c1-2-3-4-5-6-8(12(16)17)10-11(15)9(7-14)19-13(10)18/h7-8H,2-6H2,1H3
InChIKeyAJZPLHSJCNFLML-UHFFFAOYSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-4-Bromo-3-(1-bromohexyl)-5-(bromomethylene)-2(5H)-furanone
CID 9854059
(5Z)-4-bromo-5-(bromomethylidene)-3-hexylfuran-2-one
CID 16127328
4-Bromo-3-hexyl-5-methylidenefuran-2-one
CID 46912756
(5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one
CID 52950214
(5Z)-4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one
CID 10180544
(5Z)-4-bromo-5-(bromomethylidene)-3-decylfuran-2-one
CID 52946441
2(5H)-Furanone, 3-(1-bromohexyl)-5-(dibromomethylene)-
CID 9854058
4-Bromo-5-(bromomethylene)-3-dodecyl-2(5h)-furanone
CID 85336606
(5Z)-4-bromo-5-(bromomethylidene)-3-(1-fluorohexyl)furan-2-one
CID 9924817
4-Bromo-5-(bromomethylidene)-3-(1-fluorohexyl)furan-2-one
CID 85069018
(5E)-4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one
CID 73947929
(5Z)-4-bromo-5-(bromomethylidene)-3-heptylfuran-2-one
CID 9903118

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide?
The IUPAC name of 2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide (CID 140520727) is 2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide.
What is the SMILES notation for 2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide?
The canonical SMILES for 2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide is CCCCCCC(C(=O)Br)C1=C(Br)C(=CBr)OC1=O.
What is the InChIKey of 2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide?
The InChIKey is AJZPLHSJCNFLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br3O3/c1-2-3-4-5-6-8(12(16)17)10-11(15)9(7-14)19-13(10)18/h7-8H,2-6H2,1H3.
What are the key properties of 2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide?
2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide has a molecular weight of 458.97 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide is sourced from PubChem (CID 140520727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).