5-bromo-5-(bromomethyl)-4-heptylfuran-2-one

C12H18Br2O2 — CID 22287799

IUPAC5-bromo-5-(bromomethyl)-4-heptylfuran-2-one
SMILESCCCCCCCC1=CC(=O)OC1(Br)CBr
InChIInChI=1S/C12H18Br2O2/c1-2-3-4-5-6-7-10-8-11(15)16-12(10,14)9-13/h8H,2-7,9H2,1H3
InChIKeyGJNYUQJYTRKLBN-UHFFFAOYSA-N
MW354.08 g/mol
LogP4.32
Rot. Bonds7

About 5-bromo-5-(bromomethyl)-4-heptylfuran-2-one

5-bromo-5-(bromomethyl)-4-heptylfuran-2-one (PubChem CID 22287799) has the molecular formula C12H18Br2O2 and a molecular weight of 354.08 g/mol. Its IUPAC name is 5-bromo-5-(bromomethyl)-4-heptylfuran-2-one.

Molecular Properties

Compound Name5-bromo-5-(bromomethyl)-4-heptylfuran-2-one
PubChem CID22287799
Molecular FormulaC12H18Br2O2
Molecular Weight354.08 g/mol
Exact Mass351.97
IUPAC Name5-bromo-5-(bromomethyl)-4-heptylfuran-2-one
SMILESCCCCCCCC1=CC(=O)OC1(Br)CBr
InChIInChI=1S/C12H18Br2O2/c1-2-3-4-5-6-7-10-8-11(15)16-12(10,14)9-13/h8H,2-7,9H2,1H3
InChIKeyGJNYUQJYTRKLBN-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.08
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-(bromomethyl)-4-heptylfuran-2-one?
The IUPAC name of 5-bromo-5-(bromomethyl)-4-heptylfuran-2-one (CID 22287799) is 5-bromo-5-(bromomethyl)-4-heptylfuran-2-one.
What is the SMILES notation for 5-bromo-5-(bromomethyl)-4-heptylfuran-2-one?
The canonical SMILES for 5-bromo-5-(bromomethyl)-4-heptylfuran-2-one is CCCCCCCC1=CC(=O)OC1(Br)CBr.
What is the InChIKey of 5-bromo-5-(bromomethyl)-4-heptylfuran-2-one?
The InChIKey is GJNYUQJYTRKLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2O2/c1-2-3-4-5-6-7-10-8-11(15)16-12(10,14)9-13/h8H,2-7,9H2,1H3.
What are the key properties of 5-bromo-5-(bromomethyl)-4-heptylfuran-2-one?
5-bromo-5-(bromomethyl)-4-heptylfuran-2-one has a molecular weight of 354.08 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-(bromomethyl)-4-heptylfuran-2-one is sourced from PubChem (CID 22287799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).