[(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate

C11H12Br2O4 — CID 10090405

IUPAC[(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate
SMILESCCC[C@@H](OC(C)=O)C1=C(Br)/C(=C\Br)OC1=O
InChIInChI=1S/C11H12Br2O4/c1-3-4-7(16-6(2)14)9-10(13)8(5-12)17-11(9)15/h5,7H,3-4H2,1-2H3/b8-5+/t7-/m1/s1
InChIKeyZHKRZTOJPXQAJI-KBUNYLKBSA-N
MW368.02 g/mol
LogP3.16
Rot. Bonds4

About [(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate

[(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate (PubChem CID 10090405) has the molecular formula C11H12Br2O4 and a molecular weight of 368.02 g/mol. Its IUPAC name is [(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate
PubChem CID10090405
Molecular FormulaC11H12Br2O4
Molecular Weight368.02 g/mol
Exact Mass365.91
IUPAC Name[(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate
SMILESCCC[C@@H](OC(C)=O)C1=C(Br)/C(=C\Br)OC1=O
InChIInChI=1S/C11H12Br2O4/c1-3-4-7(16-6(2)14)9-10(13)8(5-12)17-11(9)15/h5,7H,3-4H2,1-2H3/b8-5+/t7-/m1/s1
InChIKeyZHKRZTOJPXQAJI-KBUNYLKBSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.02
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate?
The IUPAC name of [(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate (CID 10090405) is [(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate.
What is the SMILES notation for [(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate?
The canonical SMILES for [(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate is CCC[C@@H](OC(C)=O)C1=C(Br)/C(=C\Br)OC1=O.
What is the InChIKey of [(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate?
The InChIKey is ZHKRZTOJPXQAJI-KBUNYLKBSA-N. The full InChI is InChI=1S/C11H12Br2O4/c1-3-4-7(16-6(2)14)9-10(13)8(5-12)17-11(9)15/h5,7H,3-4H2,1-2H3/b8-5+/t7-/m1/s1.
What are the key properties of [(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate?
[(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate has a molecular weight of 368.02 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(5E)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate is sourced from PubChem (CID 10090405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).