3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid

C11H14O4S — CID 20544905

IUPAC3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)c1cccs1
InChIInChI=1S/C11H14O4S/c1-11(2,3)15-10(14)8(9(12)13)7-5-4-6-16-7/h4-6,8H,1-3H3,(H,12,13)
InChIKeyPDCRXJKDRLZGBX-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.26
Rot. Bonds3

About 3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid

3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid (PubChem CID 20544905) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid
PubChem CID20544905
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)c1cccs1
InChIInChI=1S/C11H14O4S/c1-11(2,3)15-10(14)8(9(12)13)7-5-4-6-16-7/h4-6,8H,1-3H3,(H,12,13)
InChIKeyPDCRXJKDRLZGBX-UHFFFAOYSA-N
XLogP2.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.26
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 3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid (CID 20544905) is 3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid is CC(C)(C)OC(=O)C(C(=O)O)c1cccs1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid?
The InChIKey is PDCRXJKDRLZGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-11(2,3)15-10(14)8(9(12)13)7-5-4-6-16-7/h4-6,8H,1-3H3,(H,12,13).
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid?
3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid has a molecular weight of 242.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 20544905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).