3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid

C12H16O4S — CID 175729691

IUPAC3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid
SMILESCc1cc(CCC(=O)O)sc1C1(C)OCCO1
InChIInChI=1S/C12H16O4S/c1-8-7-9(3-4-10(13)14)17-11(8)12(2)15-5-6-16-12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyTUYDETZRUBIIGT-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.29
Rot. Bonds4

About 3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid

3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid (PubChem CID 175729691) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid
PubChem CID175729691
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid
SMILESCc1cc(CCC(=O)O)sc1C1(C)OCCO1
InChIInChI=1S/C12H16O4S/c1-8-7-9(3-4-10(13)14)17-11(8)12(2)15-5-6-16-12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyTUYDETZRUBIIGT-UHFFFAOYSA-N
XLogP2.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid (CID 175729691) is 3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid is Cc1cc(CCC(=O)O)sc1C1(C)OCCO1.
What is the InChIKey of 3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid?
The InChIKey is TUYDETZRUBIIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-8-7-9(3-4-10(13)14)17-11(8)12(2)15-5-6-16-12/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid?
3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 175729691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).