3,5-dimethyl-5-octylfuran-2-one

C14H24O2 — CID 24809772

IUPAC3,5-dimethyl-5-octylfuran-2-one
SMILESCCCCCCCCC1(C)C=C(C)C(=O)O1
InChIInChI=1S/C14H24O2/c1-4-5-6-7-8-9-10-14(3)11-12(2)13(15)16-14/h11H,4-10H2,1-3H3
InChIKeyCTYSSTSMFXKSFW-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.00
Rot. Bonds7

About 3,5-dimethyl-5-octylfuran-2-one

3,5-dimethyl-5-octylfuran-2-one (PubChem CID 24809772) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3,5-dimethyl-5-octylfuran-2-one.

Molecular Properties

Compound Name3,5-dimethyl-5-octylfuran-2-one
PubChem CID24809772
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3,5-dimethyl-5-octylfuran-2-one
SMILESCCCCCCCCC1(C)C=C(C)C(=O)O1
InChIInChI=1S/C14H24O2/c1-4-5-6-7-8-9-10-14(3)11-12(2)13(15)16-14/h11H,4-10H2,1-3H3
InChIKeyCTYSSTSMFXKSFW-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.00
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 3,5-dimethyl-5-octylfuran-2-one?
The IUPAC name of 3,5-dimethyl-5-octylfuran-2-one (CID 24809772) is 3,5-dimethyl-5-octylfuran-2-one.
What is the SMILES notation for 3,5-dimethyl-5-octylfuran-2-one?
The canonical SMILES for 3,5-dimethyl-5-octylfuran-2-one is CCCCCCCCC1(C)C=C(C)C(=O)O1.
What is the InChIKey of 3,5-dimethyl-5-octylfuran-2-one?
The InChIKey is CTYSSTSMFXKSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-5-6-7-8-9-10-14(3)11-12(2)13(15)16-14/h11H,4-10H2,1-3H3.
What are the key properties of 3,5-dimethyl-5-octylfuran-2-one?
3,5-dimethyl-5-octylfuran-2-one has a molecular weight of 224.34 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-5-octylfuran-2-one is sourced from PubChem (CID 24809772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).