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

C13H21BrO3 — CID 19433173

IUPAC4-bromo-2-methoxy-3-octyl-2H-furan-5-one
SMILESCCCCCCCCC1=C(Br)C(=O)OC1OC
InChIInChI=1S/C13H21BrO3/c1-3-4-5-6-7-8-9-10-11(14)12(15)17-13(10)16-2/h13H,3-9H2,1-2H3
InChIKeySBOSBRODDJVOFH-UHFFFAOYSA-N
MW305.21 g/mol
LogP3.92
Rot. Bonds8

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

4-bromo-2-methoxy-3-octyl-2H-furan-5-one (PubChem CID 19433173) has the molecular formula C13H21BrO3 and a molecular weight of 305.21 g/mol. Its IUPAC name is 4-bromo-2-methoxy-3-octyl-2H-furan-5-one.

Molecular Properties

Compound Name4-bromo-2-methoxy-3-octyl-2H-furan-5-one
PubChem CID19433173
Molecular FormulaC13H21BrO3
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Name4-bromo-2-methoxy-3-octyl-2H-furan-5-one
SMILESCCCCCCCCC1=C(Br)C(=O)OC1OC
InChIInChI=1S/C13H21BrO3/c1-3-4-5-6-7-8-9-10-11(14)12(15)17-13(10)16-2/h13H,3-9H2,1-2H3
InChIKeySBOSBRODDJVOFH-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-3-octyl-2H-furan-5-one?
The IUPAC name of 4-bromo-2-methoxy-3-octyl-2H-furan-5-one (CID 19433173) is 4-bromo-2-methoxy-3-octyl-2H-furan-5-one.
What is the SMILES notation for 4-bromo-2-methoxy-3-octyl-2H-furan-5-one?
The canonical SMILES for 4-bromo-2-methoxy-3-octyl-2H-furan-5-one is CCCCCCCCC1=C(Br)C(=O)OC1OC.
What is the InChIKey of 4-bromo-2-methoxy-3-octyl-2H-furan-5-one?
The InChIKey is SBOSBRODDJVOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrO3/c1-3-4-5-6-7-8-9-10-11(14)12(15)17-13(10)16-2/h13H,3-9H2,1-2H3.
What are the key properties of 4-bromo-2-methoxy-3-octyl-2H-furan-5-one?
4-bromo-2-methoxy-3-octyl-2H-furan-5-one has a molecular weight of 305.21 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-3-octyl-2H-furan-5-one is sourced from PubChem (CID 19433173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).