4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one

C13H22O3 — CID 10082421

IUPAC4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one
SMILESCCCCCCCC(O)C1=CC(C)OC1=O
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-12(14)11-9-10(2)16-13(11)15/h9-10,12,14H,3-8H2,1-2H3
InChIKeyYUMHJXLSSASJGN-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds7

About 4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one

4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one (PubChem CID 10082421) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one
PubChem CID10082421
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one
SMILESCCCCCCCC(O)C1=CC(C)OC1=O
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-12(14)11-9-10(2)16-13(11)15/h9-10,12,14H,3-8H2,1-2H3
InChIKeyYUMHJXLSSASJGN-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one?
The IUPAC name of 4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one (CID 10082421) is 4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one is CCCCCCCC(O)C1=CC(C)OC1=O.
What is the InChIKey of 4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one?
The InChIKey is YUMHJXLSSASJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-7-8-12(14)11-9-10(2)16-13(11)15/h9-10,12,14H,3-8H2,1-2H3.
What are the key properties of 4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one?
4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one has a molecular weight of 226.32 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyoctyl)-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10082421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).