5-methyl-2-octylfuran-3-one

C13H22O2 — CID 529383

IUPAC5-methyl-2-octylfuran-3-one
SMILESCCCCCCCCC1OC(C)=CC1=O
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3
InChIKeyZLLDSWALGJWTSW-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.61
Rot. Bonds7

About 5-methyl-2-octylfuran-3-one

5-methyl-2-octylfuran-3-one (PubChem CID 529383) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-methyl-2-octylfuran-3-one.

Molecular Properties

Compound Name5-methyl-2-octylfuran-3-one
PubChem CID529383
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name5-methyl-2-octylfuran-3-one
SMILESCCCCCCCCC1OC(C)=CC1=O
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3
InChIKeyZLLDSWALGJWTSW-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-octylfuran-3-one?
The IUPAC name of 5-methyl-2-octylfuran-3-one (CID 529383) is 5-methyl-2-octylfuran-3-one.
What is the SMILES notation for 5-methyl-2-octylfuran-3-one?
The canonical SMILES for 5-methyl-2-octylfuran-3-one is CCCCCCCCC1OC(C)=CC1=O.
What is the InChIKey of 5-methyl-2-octylfuran-3-one?
The InChIKey is ZLLDSWALGJWTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3.
What are the key properties of 5-methyl-2-octylfuran-3-one?
5-methyl-2-octylfuran-3-one has a molecular weight of 210.32 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-octylfuran-3-one is sourced from PubChem (CID 529383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).