4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one

C14H23BrO3 — CID 15530806

IUPAC4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one
SMILESCC(C)(C)OCCCCCCC1=C(Br)C(=O)OC1
InChIInChI=1S/C14H23BrO3/c1-14(2,3)18-9-7-5-4-6-8-11-10-17-13(16)12(11)15/h4-10H2,1-3H3
InChIKeyHYAJIOBGSMMQJB-UHFFFAOYSA-N
MW319.24 g/mol
LogP3.96
Rot. Bonds7

About 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one

4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one (PubChem CID 15530806) has the molecular formula C14H23BrO3 and a molecular weight of 319.24 g/mol. Its IUPAC name is 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one
PubChem CID15530806
Molecular FormulaC14H23BrO3
Molecular Weight319.24 g/mol
Exact Mass318.08
IUPAC Name4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one
SMILESCC(C)(C)OCCCCCCC1=C(Br)C(=O)OC1
InChIInChI=1S/C14H23BrO3/c1-14(2,3)18-9-7-5-4-6-8-11-10-17-13(16)12(11)15/h4-10H2,1-3H3
InChIKeyHYAJIOBGSMMQJB-UHFFFAOYSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pestalolide
CID 57342266
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-octyl-2H-furan-5-one
CID 15530805
3-bromo-2-heptyl-2H-furan-5-one
CID 15864906
3,5-Dibromo-5-(bromomethyl)-4-heptylfuran-2-one
CID 10159956
3-Bromo-5-(dibromomethylidene)-4-heptylfuran-2-one
CID 10203010
(5Z)-3-bromo-5-(bromomethylidene)-4-heptylfuran-2-one
CID 10291581
3-Bromo-4-heptyl-5-methylidenefuran-2-one
CID 11173340
4-bromo-2-methoxy-3-octyl-2H-furan-5-one
CID 19433173

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one?
The IUPAC name of 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one (CID 15530806) is 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one.
What is the SMILES notation for 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one?
The canonical SMILES for 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one is CC(C)(C)OCCCCCCC1=C(Br)C(=O)OC1.
What is the InChIKey of 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one?
The InChIKey is HYAJIOBGSMMQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrO3/c1-14(2,3)18-9-7-5-4-6-8-11-10-17-13(16)12(11)15/h4-10H2,1-3H3.
What are the key properties of 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one?
4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one has a molecular weight of 319.24 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one is sourced from PubChem (CID 15530806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).