3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid

C14H20O4SSi — CID 66862594

IUPAC3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1cc(C2OCCO2)c([Si](C)(C)C)s1)C(=O)O
InChIInChI=1S/C14H20O4SSi/c1-9(12(15)16)7-10-8-11(13-17-5-6-18-13)14(19-10)20(2,3)4/h7-8,13H,5-6H2,1-4H3,(H,15,16)
InChIKeyDJGQNMXDZLHFRB-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.83
Rot. Bonds4

About 3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid

3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid (PubChem CID 66862594) has the molecular formula C14H20O4SSi and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid
PubChem CID66862594
Molecular FormulaC14H20O4SSi
Molecular Weight312.46 g/mol
Exact Mass312.09
IUPAC Name3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1cc(C2OCCO2)c([Si](C)(C)C)s1)C(=O)O
InChIInChI=1S/C14H20O4SSi/c1-9(12(15)16)7-10-8-11(13-17-5-6-18-13)14(19-10)20(2,3)4/h7-8,13H,5-6H2,1-4H3,(H,15,16)
InChIKeyDJGQNMXDZLHFRB-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid (CID 66862594) is 3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid is CC(=Cc1cc(C2OCCO2)c([Si](C)(C)C)s1)C(=O)O.
What is the InChIKey of 3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is DJGQNMXDZLHFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4SSi/c1-9(12(15)16)7-10-8-11(13-17-5-6-18-13)14(19-10)20(2,3)4/h7-8,13H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid?
3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 312.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 66862594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).