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

C12H20O3 — CID 54676474

IUPAC3-hydroxy-2-octyl-2H-furan-5-one
SMILESCCCCCCCCC1OC(=O)C=C1O
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-11-10(13)9-12(14)15-11/h9,11,13H,2-8H2,1H3
InChIKeyVWYVWSWQTAVAGN-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.10
Rot. Bonds7

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

3-hydroxy-2-octyl-2H-furan-5-one (PubChem CID 54676474) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-hydroxy-2-octyl-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-2-octyl-2H-furan-5-one
PubChem CID54676474
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-hydroxy-2-octyl-2H-furan-5-one
SMILESCCCCCCCCC1OC(=O)C=C1O
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-11-10(13)9-12(14)15-11/h9,11,13H,2-8H2,1H3
InChIKeyVWYVWSWQTAVAGN-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
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 3-hydroxy-2-octyl-2H-furan-5-one?
The IUPAC name of 3-hydroxy-2-octyl-2H-furan-5-one (CID 54676474) is 3-hydroxy-2-octyl-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-2-octyl-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-2-octyl-2H-furan-5-one is CCCCCCCCC1OC(=O)C=C1O.
What is the InChIKey of 3-hydroxy-2-octyl-2H-furan-5-one?
The InChIKey is VWYVWSWQTAVAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-11-10(13)9-12(14)15-11/h9,11,13H,2-8H2,1H3.
What are the key properties of 3-hydroxy-2-octyl-2H-furan-5-one?
3-hydroxy-2-octyl-2H-furan-5-one has a molecular weight of 212.29 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-octyl-2H-furan-5-one is sourced from PubChem (CID 54676474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).