3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid

C10H12O3S — CID 2759974

IUPAC3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1cccs1
InChIInChI=1S/C10H12O3S/c1-7(6-10(12)13)5-8(11)9-3-2-4-14-9/h2-4,7H,5-6H2,1H3,(H,12,13)
InChIKeyKJUUVTWVCRWMBQ-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.43
Rot. Bonds5

About 3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid

3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid (PubChem CID 2759974) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid
PubChem CID2759974
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1cccs1
InChIInChI=1S/C10H12O3S/c1-7(6-10(12)13)5-8(11)9-3-2-4-14-9/h2-4,7H,5-6H2,1H3,(H,12,13)
InChIKeyKJUUVTWVCRWMBQ-UHFFFAOYSA-N
XLogP2.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid (CID 2759974) is 3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid is CC(CC(=O)O)CC(=O)c1cccs1.
What is the InChIKey of 3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid?
The InChIKey is KJUUVTWVCRWMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-7(6-10(12)13)5-8(11)9-3-2-4-14-9/h2-4,7H,5-6H2,1H3,(H,12,13).
What are the key properties of 3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid?
3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid has a molecular weight of 212.27 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 2759974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).