4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid

C10H12O4S — CID 73110592

IUPAC4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid
SMILESCOC(=O)C(CC(=O)O)Cc1cccs1
InChIInChI=1S/C10H12O4S/c1-14-10(13)7(6-9(11)12)5-8-3-2-4-15-8/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKeyPYYMHUWKZOIOME-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.55
Rot. Bonds5

About 4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid

4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid (PubChem CID 73110592) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid
PubChem CID73110592
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid
SMILESCOC(=O)C(CC(=O)O)Cc1cccs1
InChIInChI=1S/C10H12O4S/c1-14-10(13)7(6-9(11)12)5-8-3-2-4-15-8/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKeyPYYMHUWKZOIOME-UHFFFAOYSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid?
The IUPAC name of 4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid (CID 73110592) is 4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid.
What is the SMILES notation for 4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid?
The canonical SMILES for 4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid is COC(=O)C(CC(=O)O)Cc1cccs1.
What is the InChIKey of 4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid?
The InChIKey is PYYMHUWKZOIOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-14-10(13)7(6-9(11)12)5-8-3-2-4-15-8/h2-4,7H,5-6H2,1H3,(H,11,12).
What are the key properties of 4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid?
4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid is sourced from PubChem (CID 73110592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).