2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one

C11H18O3 — CID 58370759

IUPAC2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one
SMILESCC(O)C(C)CCCC1C=CC(=O)O1
InChIInChI=1S/C11H18O3/c1-8(9(2)12)4-3-5-10-6-7-11(13)14-10/h6-10,12H,3-5H2,1-2H3
InChIKeyHJIPHVCLXKQRTI-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds5

About 2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one

2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one (PubChem CID 58370759) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one
PubChem CID58370759
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one
SMILESCC(O)C(C)CCCC1C=CC(=O)O1
InChIInChI=1S/C11H18O3/c1-8(9(2)12)4-3-5-10-6-7-11(13)14-10/h6-10,12H,3-5H2,1-2H3
InChIKeyHJIPHVCLXKQRTI-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one?
The IUPAC name of 2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one (CID 58370759) is 2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one.
What is the SMILES notation for 2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one?
The canonical SMILES for 2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one is CC(O)C(C)CCCC1C=CC(=O)O1.
What is the InChIKey of 2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one?
The InChIKey is HJIPHVCLXKQRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(9(2)12)4-3-5-10-6-7-11(13)14-10/h6-10,12H,3-5H2,1-2H3.
What are the key properties of 2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one?
2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one has a molecular weight of 198.26 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one is sourced from PubChem (CID 58370759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).