4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid

C13H18O4S — CID 10199317

IUPAC4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid
SMILESCC(C)(C)OC(=O)CC(Cc1cccs1)C(=O)O
InChIInChI=1S/C13H18O4S/c1-13(2,3)17-11(14)8-9(12(15)16)7-10-5-4-6-18-10/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyMSPPYRXGIOPBNU-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.72
Rot. Bonds5

About 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid

4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid (PubChem CID 10199317) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid
PubChem CID10199317
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid
SMILESCC(C)(C)OC(=O)CC(Cc1cccs1)C(=O)O
InChIInChI=1S/C13H18O4S/c1-13(2,3)17-11(14)8-9(12(15)16)7-10-5-4-6-18-10/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyMSPPYRXGIOPBNU-UHFFFAOYSA-N
XLogP2.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid (CID 10199317) is 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid is CC(C)(C)OC(=O)CC(Cc1cccs1)C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid?
The InChIKey is MSPPYRXGIOPBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-13(2,3)17-11(14)8-9(12(15)16)7-10-5-4-6-18-10/h4-6,9H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid?
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid is sourced from PubChem (CID 10199317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).