4-bromo-3-octyl-2H-furan-5-one

C12H19BrO2 — CID 15530805

IUPAC4-bromo-3-octyl-2H-furan-5-one
SMILESCCCCCCCCC1=C(Br)C(=O)OC1
InChIInChI=1S/C12H19BrO2/c1-2-3-4-5-6-7-8-10-9-15-12(14)11(10)13/h2-9H2,1H3
InChIKeyZOQSZBFXKUUHMX-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.94
Rot. Bonds7

About 4-bromo-3-octyl-2H-furan-5-one

4-bromo-3-octyl-2H-furan-5-one (PubChem CID 15530805) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 4-bromo-3-octyl-2H-furan-5-one.

Molecular Properties

Compound Name4-bromo-3-octyl-2H-furan-5-one
PubChem CID15530805
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name4-bromo-3-octyl-2H-furan-5-one
SMILESCCCCCCCCC1=C(Br)C(=O)OC1
InChIInChI=1S/C12H19BrO2/c1-2-3-4-5-6-7-8-10-9-15-12(14)11(10)13/h2-9H2,1H3
InChIKeyZOQSZBFXKUUHMX-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.94
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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Related Compounds

Bromohexylmaleic Anhydride
CID 52942342
Pestalolide
CID 57342266
(2-Bromocyclohexen-1-yl)methyl acetate
CID 10966397
4-hexyl-2(5H)-furanone
CID 11030229
4-bromo-3-butyl-2H-furan-5-one
CID 15530807
4-methyl-3-octyl-2H-furan-5-one
CID 15530808
3-Bromo-5-octylfuran-2(5H)-one
CID 3018650
4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one
CID 11174981
4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one
CID 15530806
3-bromo-2-heptyl-2H-furan-5-one
CID 15864906
4-bromo-2-hydroxy-3-octyl-2H-furan-5-one
CID 9904104
3,5-Dibromo-5-(bromomethyl)-4-heptylfuran-2-one
CID 10159956

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-octyl-2H-furan-5-one?
The IUPAC name of 4-bromo-3-octyl-2H-furan-5-one (CID 15530805) is 4-bromo-3-octyl-2H-furan-5-one.
What is the SMILES notation for 4-bromo-3-octyl-2H-furan-5-one?
The canonical SMILES for 4-bromo-3-octyl-2H-furan-5-one is CCCCCCCCC1=C(Br)C(=O)OC1.
What is the InChIKey of 4-bromo-3-octyl-2H-furan-5-one?
The InChIKey is ZOQSZBFXKUUHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-2-3-4-5-6-7-8-10-9-15-12(14)11(10)13/h2-9H2,1H3.
What are the key properties of 4-bromo-3-octyl-2H-furan-5-one?
4-bromo-3-octyl-2H-furan-5-one has a molecular weight of 275.19 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-octyl-2H-furan-5-one is sourced from PubChem (CID 15530805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).