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

C13H16Br2O4 — CID 10135345

IUPAC1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate
SMILESCCCCCC(OC(C)=O)C1=C(Br)/C(=C/Br)OC1=O
InChIInChI=1S/C13H16Br2O4/c1-3-4-5-6-9(18-8(2)16)11-12(15)10(7-14)19-13(11)17/h7,9H,3-6H2,1-2H3/b10-7-
InChIKeyYMZZWVQFXYLRJZ-YFHOEESVSA-N
MW396.08 g/mol
LogP3.94
Rot. Bonds6

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

1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate (PubChem CID 10135345) has the molecular formula C13H16Br2O4 and a molecular weight of 396.08 g/mol. Its IUPAC name is 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate.

Molecular Properties

Compound Name1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate
PubChem CID10135345
Molecular FormulaC13H16Br2O4
Molecular Weight396.08 g/mol
Exact Mass393.94
IUPAC Name1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate
SMILESCCCCCC(OC(C)=O)C1=C(Br)/C(=C/Br)OC1=O
InChIInChI=1S/C13H16Br2O4/c1-3-4-5-6-9(18-8(2)16)11-12(15)10(7-14)19-13(11)17/h7,9H,3-6H2,1-2H3/b10-7-
InChIKeyYMZZWVQFXYLRJZ-YFHOEESVSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate?
The IUPAC name of 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate (CID 10135345) is 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate.
What is the SMILES notation for 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate?
The canonical SMILES for 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate is CCCCCC(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]hexyl acetate?
The InChIKey is YMZZWVQFXYLRJZ-YFHOEESVSA-N. The full InChI is InChI=1S/C13H16Br2O4/c1-3-4-5-6-9(18-8(2)16)11-12(15)10(7-14)19-13(11)17/h7,9H,3-6H2,1-2H3/b10-7-.
What are the key properties of 1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate?
1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate has a molecular weight of 396.08 g/mol, XLogP of 3.94, 6 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]hexyl acetate is sourced from PubChem (CID 10135345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).