5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid

C12H16O5S — CID 10401033

IUPAC5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid
SMILESCc1c(C(=O)O)csc1C(=O)OC(O)C(C)(C)C
InChIInChI=1S/C12H16O5S/c1-6-7(9(13)14)5-18-8(6)10(15)17-11(16)12(2,3)4/h5,11,16H,1-4H3,(H,13,14)
InChIKeyYUZKIGJXFFZFBA-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.28
Rot. Bonds3

About 5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid

5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid (PubChem CID 10401033) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid
PubChem CID10401033
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid
SMILESCc1c(C(=O)O)csc1C(=O)OC(O)C(C)(C)C
InChIInChI=1S/C12H16O5S/c1-6-7(9(13)14)5-18-8(6)10(15)17-11(16)12(2,3)4/h5,11,16H,1-4H3,(H,13,14)
InChIKeyYUZKIGJXFFZFBA-UHFFFAOYSA-N
XLogP2.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid?
The IUPAC name of 5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid (CID 10401033) is 5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid?
The canonical SMILES for 5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid is Cc1c(C(=O)O)csc1C(=O)OC(O)C(C)(C)C.
What is the InChIKey of 5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid?
The InChIKey is YUZKIGJXFFZFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-6-7(9(13)14)5-18-8(6)10(15)17-11(16)12(2,3)4/h5,11,16H,1-4H3,(H,13,14).
What are the key properties of 5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid?
5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid has a molecular weight of 272.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-2,2-dimethylpropoxy)carbonyl-4-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 10401033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).