3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid

C10H14O5 — CID 14309420

IUPAC3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid
SMILESCC(CC1=CC(C)(CO)OC1=O)C(=O)O
InChIInChI=1S/C10H14O5/c1-6(8(12)13)3-7-4-10(2,5-11)15-9(7)14/h4,6,11H,3,5H2,1-2H3,(H,12,13)
InChIKeyLSXSSWIWLWKOPS-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.33
Rot. Bonds4

About 3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid

3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid (PubChem CID 14309420) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid
PubChem CID14309420
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid
SMILESCC(CC1=CC(C)(CO)OC1=O)C(=O)O
InChIInChI=1S/C10H14O5/c1-6(8(12)13)3-7-4-10(2,5-11)15-9(7)14/h4,6,11H,3,5H2,1-2H3,(H,12,13)
InChIKeyLSXSSWIWLWKOPS-UHFFFAOYSA-N
XLogP0.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid (CID 14309420) is 3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid is CC(CC1=CC(C)(CO)OC1=O)C(=O)O.
What is the InChIKey of 3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid?
The InChIKey is LSXSSWIWLWKOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(8(12)13)3-7-4-10(2,5-11)15-9(7)14/h4,6,11H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid?
3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid has a molecular weight of 214.22 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 14309420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).