(5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one

C12H16Br2O2 — CID 10291581

IUPAC(5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one
SMILESCCCCCCCC1=C(Br)C(=O)O/C1=C\Br
InChIInChI=1S/C12H16Br2O2/c1-2-3-4-5-6-7-9-10(8-13)16-12(15)11(9)14/h8H,2-7H2,1H3/b10-8-
InChIKeyAEVUSPKKPULJFI-NTMALXAHSA-N
MW352.07 g/mol
LogP4.79
Rot. Bonds6

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

(5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one (PubChem CID 10291581) has the molecular formula C12H16Br2O2 and a molecular weight of 352.07 g/mol. Its IUPAC name is (5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one.

Molecular Properties

Compound Name(5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one
PubChem CID10291581
Molecular FormulaC12H16Br2O2
Molecular Weight352.07 g/mol
Exact Mass349.95
IUPAC Name(5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one
SMILESCCCCCCCC1=C(Br)C(=O)O/C1=C\Br
InChIInChI=1S/C12H16Br2O2/c1-2-3-4-5-6-7-9-10(8-13)16-12(15)11(9)14/h8H,2-7H2,1H3/b10-8-
InChIKeyAEVUSPKKPULJFI-NTMALXAHSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 54.79
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)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one?
The IUPAC name of (5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one (CID 10291581) is (5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one.
What is the SMILES notation for (5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one?
The canonical SMILES for (5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one is CCCCCCCC1=C(Br)C(=O)O/C1=C\Br.
What is the InChIKey of (5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one?
The InChIKey is AEVUSPKKPULJFI-NTMALXAHSA-N. The full InChI is InChI=1S/C12H16Br2O2/c1-2-3-4-5-6-7-9-10(8-13)16-12(15)11(9)14/h8H,2-7H2,1H3/b10-8-.
What are the key properties of (5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one?
(5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one has a molecular weight of 352.07 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one is sourced from PubChem (CID 10291581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).