methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate

C14H20O4SSi — CID 66862592

IUPACmethyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C2OCCO2)c([Si](C)(C)C)s1
InChIInChI=1S/C14H20O4SSi/c1-16-12(15)6-5-10-9-11(13-17-7-8-18-13)14(19-10)20(2,3)4/h5-6,9,13H,7-8H2,1-4H3/b6-5+
InChIKeyKVIJLQBSSSPMQE-AATRIKPKSA-N
MW312.46 g/mol
LogP2.52
Rot. Bonds4

About methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate

methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate (PubChem CID 66862592) has the molecular formula C14H20O4SSi and a molecular weight of 312.46 g/mol. Its IUPAC name is methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate
PubChem CID66862592
Molecular FormulaC14H20O4SSi
Molecular Weight312.46 g/mol
Exact Mass312.09
IUPAC Namemethyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C2OCCO2)c([Si](C)(C)C)s1
InChIInChI=1S/C14H20O4SSi/c1-16-12(15)6-5-10-9-11(13-17-7-8-18-13)14(19-10)20(2,3)4/h5-6,9,13H,7-8H2,1-4H3/b6-5+
InChIKeyKVIJLQBSSSPMQE-AATRIKPKSA-N
XLogP2.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate (CID 66862592) is methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate is COC(=O)/C=C/c1cc(C2OCCO2)c([Si](C)(C)C)s1.
What is the InChIKey of methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate?
The InChIKey is KVIJLQBSSSPMQE-AATRIKPKSA-N. The full InChI is InChI=1S/C14H20O4SSi/c1-16-12(15)6-5-10-9-11(13-17-7-8-18-13)14(19-10)20(2,3)4/h5-6,9,13H,7-8H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate?
methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate has a molecular weight of 312.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 66862592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).