2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid

C11H14O4S — CID 117169374

IUPAC2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESCc1ccc(C2(C)OCC(CC(=O)O)O2)s1
InChIInChI=1S/C11H14O4S/c1-7-3-4-9(16-7)11(2)14-6-8(15-11)5-10(12)13/h3-4,8H,5-6H2,1-2H3,(H,12,13)
InChIKeyQOHCCOPFTWLKCO-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.12
Rot. Bonds3

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

2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117169374) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID117169374
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESCc1ccc(C2(C)OCC(CC(=O)O)O2)s1
InChIInChI=1S/C11H14O4S/c1-7-3-4-9(16-7)11(2)14-6-8(15-11)5-10(12)13/h3-4,8H,5-6H2,1-2H3,(H,12,13)
InChIKeyQOHCCOPFTWLKCO-UHFFFAOYSA-N
XLogP2.12
TPSA55.76 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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid (CID 117169374) is 2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid is Cc1ccc(C2(C)OCC(CC(=O)O)O2)s1.
What is the InChIKey of 2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is QOHCCOPFTWLKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-7-3-4-9(16-7)11(2)14-6-8(15-11)5-10(12)13/h3-4,8H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid?
2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 242.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117169374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).