3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid

C9H10O4S — CID 11053010

IUPAC3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
SMILESCOC(=O)C(Cc1cccs1)C(=O)O
InChIInChI=1S/C9H10O4S/c1-13-9(12)7(8(10)11)5-6-3-2-4-14-6/h2-4,7H,5H2,1H3,(H,10,11)
InChIKeyRXXLAMKEUHLEAN-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.16
Rot. Bonds4

About 3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid

3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid (PubChem CID 11053010) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
PubChem CID11053010
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
SMILESCOC(=O)C(Cc1cccs1)C(=O)O
InChIInChI=1S/C9H10O4S/c1-13-9(12)7(8(10)11)5-6-3-2-4-14-6/h2-4,7H,5H2,1H3,(H,10,11)
InChIKeyRXXLAMKEUHLEAN-UHFFFAOYSA-N
XLogP1.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.16
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-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid?
The IUPAC name of 3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid (CID 11053010) is 3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid.
What is the SMILES notation for 3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid?
The canonical SMILES for 3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid is COC(=O)C(Cc1cccs1)C(=O)O.
What is the InChIKey of 3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid?
The InChIKey is RXXLAMKEUHLEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-13-9(12)7(8(10)11)5-6-3-2-4-14-6/h2-4,7H,5H2,1H3,(H,10,11).
What are the key properties of 3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid?
3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid has a molecular weight of 214.24 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid is sourced from PubChem (CID 11053010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).