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

C11H12Br2O4 — CID 11057673

IUPAC1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate
SMILESCCCC(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-
InChIKeyZHKRZTOJPXQAJI-YVMONPNESA-N
MW368.02 g/mol
LogP3.16
Rot. Bonds4

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

1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate (PubChem CID 11057673) has the molecular formula C11H12Br2O4 and a molecular weight of 368.02 g/mol. Its IUPAC name is 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate.

Molecular Properties

Compound Name1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate
PubChem CID11057673
Molecular FormulaC11H12Br2O4
Molecular Weight368.02 g/mol
Exact Mass365.91
IUPAC Name1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate
SMILESCCCC(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-
InChIKeyZHKRZTOJPXQAJI-YVMONPNESA-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 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate?
The IUPAC name of 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate (CID 11057673) is 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate.
What is the SMILES notation for 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate?
The canonical SMILES for 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate is CCCC(OC(C)=O)C1=C(Br)/C(=C/Br)OC1=O.
What is the InChIKey of 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate?
The InChIKey is ZHKRZTOJPXQAJI-YVMONPNESA-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-.
What are the key properties of 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate?
1-[(5Z)-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 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl acetate is sourced from PubChem (CID 11057673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).