2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one

C12H20O4 — CID 66563660

IUPAC2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one
SMILESCCCCCCCC(O)C1=CC(=O)OC1O
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-7-10(13)9-8-11(14)16-12(9)15/h8,10,12-13,15H,2-7H2,1H3
InChIKeyKIUMOGCLVOUGIJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.51
Rot. Bonds7

About 2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one

2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one (PubChem CID 66563660) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one
PubChem CID66563660
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one
SMILESCCCCCCCC(O)C1=CC(=O)OC1O
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-7-10(13)9-8-11(14)16-12(9)15/h8,10,12-13,15H,2-7H2,1H3
InChIKeyKIUMOGCLVOUGIJ-UHFFFAOYSA-N
XLogP1.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one (CID 66563660) is 2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one is CCCCCCCC(O)C1=CC(=O)OC1O.
What is the InChIKey of 2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one?
The InChIKey is KIUMOGCLVOUGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10(13)9-8-11(14)16-12(9)15/h8,10,12-13,15H,2-7H2,1H3.
What are the key properties of 2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one?
2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one has a molecular weight of 228.29 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-hydroxyoctyl)-2H-furan-5-one is sourced from PubChem (CID 66563660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).