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

C13H22O3 — CID 19433169

IUPAC2-methoxy-3-octyl-2H-furan-5-one
SMILESCCCCCCCCC1=CC(=O)OC1OC
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-11-10-12(14)16-13(11)15-2/h10,13H,3-9H2,1-2H3
InChIKeyXHRSIAZYSQZOHJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.19
Rot. Bonds8

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

2-methoxy-3-octyl-2H-furan-5-one (PubChem CID 19433169) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-methoxy-3-octyl-2H-furan-5-one.

Molecular Properties

Compound Name2-methoxy-3-octyl-2H-furan-5-one
PubChem CID19433169
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-methoxy-3-octyl-2H-furan-5-one
SMILESCCCCCCCCC1=CC(=O)OC1OC
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-11-10-12(14)16-13(11)15-2/h10,13H,3-9H2,1-2H3
InChIKeyXHRSIAZYSQZOHJ-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.19
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 2-methoxy-3-octyl-2H-furan-5-one?
The IUPAC name of 2-methoxy-3-octyl-2H-furan-5-one (CID 19433169) is 2-methoxy-3-octyl-2H-furan-5-one.
What is the SMILES notation for 2-methoxy-3-octyl-2H-furan-5-one?
The canonical SMILES for 2-methoxy-3-octyl-2H-furan-5-one is CCCCCCCCC1=CC(=O)OC1OC.
What is the InChIKey of 2-methoxy-3-octyl-2H-furan-5-one?
The InChIKey is XHRSIAZYSQZOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-11-10-12(14)16-13(11)15-2/h10,13H,3-9H2,1-2H3.
What are the key properties of 2-methoxy-3-octyl-2H-furan-5-one?
2-methoxy-3-octyl-2H-furan-5-one has a molecular weight of 226.32 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-octyl-2H-furan-5-one is sourced from PubChem (CID 19433169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).