5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid

C11H16O5 — CID 23757088

IUPAC5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid
SMILESCC1=CC(=O)OC1(O)CCC(C)CC(=O)O
InChIInChI=1S/C11H16O5/c1-7(5-9(12)13)3-4-11(15)8(2)6-10(14)16-11/h6-7,15H,3-5H2,1-2H3,(H,12,13)
InChIKeyROFAQJOAFYYRGO-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.07
Rot. Bonds5

About 5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid

5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid (PubChem CID 23757088) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid
PubChem CID23757088
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid
SMILESCC1=CC(=O)OC1(O)CCC(C)CC(=O)O
InChIInChI=1S/C11H16O5/c1-7(5-9(12)13)3-4-11(15)8(2)6-10(14)16-11/h6-7,15H,3-5H2,1-2H3,(H,12,13)
InChIKeyROFAQJOAFYYRGO-UHFFFAOYSA-N
XLogP1.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid?
The IUPAC name of 5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid (CID 23757088) is 5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid.
What is the SMILES notation for 5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid?
The canonical SMILES for 5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid is CC1=CC(=O)OC1(O)CCC(C)CC(=O)O.
What is the InChIKey of 5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid?
The InChIKey is ROFAQJOAFYYRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(5-9(12)13)3-4-11(15)8(2)6-10(14)16-11/h6-7,15H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid?
5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid has a molecular weight of 228.24 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-3-methyl-5-oxofuran-2-yl)-3-methylpentanoic acid is sourced from PubChem (CID 23757088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).