2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one

C13H22O3 — CID 11746327

IUPAC2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one
SMILESCCC(C)(O)CCCCCC1C=CC(=O)O1
InChIInChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3
InChIKeySYVFGLXUEAXFAP-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds7

About 2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one

2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one (PubChem CID 11746327) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one
PubChem CID11746327
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one
SMILESCCC(C)(O)CCCCCC1C=CC(=O)O1
InChIInChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3
InChIKeySYVFGLXUEAXFAP-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one?
The IUPAC name of 2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one (CID 11746327) is 2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one.
What is the SMILES notation for 2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one?
The canonical SMILES for 2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one is CCC(C)(O)CCCCCC1C=CC(=O)O1.
What is the InChIKey of 2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one?
The InChIKey is SYVFGLXUEAXFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3.
What are the key properties of 2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one?
2-(6-hydroxy-6-methyloctyl)-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 2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one is sourced from PubChem (CID 11746327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).