(5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one

C12H16Br2O2 — CID 71148871

IUPAC(5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one
SMILESCCCCCC(C)C1=C(Br)/C(=C/Br)OC1=O
InChIInChI=1S/C12H16Br2O2/c1-3-4-5-6-8(2)10-11(14)9(7-13)16-12(10)15/h7-8H,3-6H2,1-2H3/b9-7-
InChIKeyISAHEHIHQIGQIK-CLFYSBASSA-N
MW352.07 g/mol
LogP4.64
Rot. Bonds5

About (5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one

(5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one (PubChem CID 71148871) has the molecular formula C12H16Br2O2 and a molecular weight of 352.07 g/mol. Its IUPAC name is (5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one.

Molecular Properties

Compound Name(5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one
PubChem CID71148871
Molecular FormulaC12H16Br2O2
Molecular Weight352.07 g/mol
Exact Mass349.95
IUPAC Name(5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one
SMILESCCCCCC(C)C1=C(Br)/C(=C/Br)OC1=O
InChIInChI=1S/C12H16Br2O2/c1-3-4-5-6-8(2)10-11(14)9(7-13)16-12(10)15/h7-8H,3-6H2,1-2H3/b9-7-
InChIKeyISAHEHIHQIGQIK-CLFYSBASSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one?
The IUPAC name of (5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one (CID 71148871) is (5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one.
What is the SMILES notation for (5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one?
The canonical SMILES for (5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one is CCCCCC(C)C1=C(Br)/C(=C/Br)OC1=O.
What is the InChIKey of (5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one?
The InChIKey is ISAHEHIHQIGQIK-CLFYSBASSA-N. The full InChI is InChI=1S/C12H16Br2O2/c1-3-4-5-6-8(2)10-11(14)9(7-13)16-12(10)15/h7-8H,3-6H2,1-2H3/b9-7-.
What are the key properties of (5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one?
(5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one has a molecular weight of 352.07 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one is sourced from PubChem (CID 71148871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).