2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid

C12H16O4S — CID 25021527

IUPAC2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OCc1cccs1
InChIInChI=1S/C12H16O4S/c1-3-12(4-2,10(13)14)11(15)16-8-9-6-5-7-17-9/h5-7H,3-4,8H2,1-2H3,(H,13,14)
InChIKeyFBJXEJDMVYFBIO-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.68
Rot. Bonds6

About 2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid

2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid (PubChem CID 25021527) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid
PubChem CID25021527
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OCc1cccs1
InChIInChI=1S/C12H16O4S/c1-3-12(4-2,10(13)14)11(15)16-8-9-6-5-7-17-9/h5-7H,3-4,8H2,1-2H3,(H,13,14)
InChIKeyFBJXEJDMVYFBIO-UHFFFAOYSA-N
XLogP2.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid?
The IUPAC name of 2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid (CID 25021527) is 2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid?
The canonical SMILES for 2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid is CCC(CC)(C(=O)O)C(=O)OCc1cccs1.
What is the InChIKey of 2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid?
The InChIKey is FBJXEJDMVYFBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-12(4-2,10(13)14)11(15)16-8-9-6-5-7-17-9/h5-7H,3-4,8H2,1-2H3,(H,13,14).
What are the key properties of 2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid?
2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(thiophen-2-ylmethoxycarbonyl)butanoic acid is sourced from PubChem (CID 25021527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).