triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate

C16H28O6Si — CID 10497649

IUPACtriethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate
SMILESC=C(CC(C(=O)OCC)(C(=O)OCC)C(=O)OCC)[Si](C)(C)C
InChIInChI=1S/C16H28O6Si/c1-8-20-13(17)16(14(18)21-9-2,15(19)22-10-3)11-12(4)23(5,6)7/h4,8-11H2,1-3,5-7H3
InChIKeyKJNLMPDULMTGRX-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.49
Rot. Bonds9

About triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate

triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate (PubChem CID 10497649) has the molecular formula C16H28O6Si and a molecular weight of 344.48 g/mol. Its IUPAC name is triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate.

Molecular Properties

Compound Nametriethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate
PubChem CID10497649
Molecular FormulaC16H28O6Si
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Nametriethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate
SMILESC=C(CC(C(=O)OCC)(C(=O)OCC)C(=O)OCC)[Si](C)(C)C
InChIInChI=1S/C16H28O6Si/c1-8-20-13(17)16(14(18)21-9-2,15(19)22-10-3)11-12(4)23(5,6)7/h4,8-11H2,1-3,5-7H3
InChIKeyKJNLMPDULMTGRX-UHFFFAOYSA-N
XLogP2.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate?
The IUPAC name of triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate (CID 10497649) is triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate.
What is the SMILES notation for triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate?
The canonical SMILES for triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate is C=C(CC(C(=O)OCC)(C(=O)OCC)C(=O)OCC)[Si](C)(C)C.
What is the InChIKey of triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate?
The InChIKey is KJNLMPDULMTGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6Si/c1-8-20-13(17)16(14(18)21-9-2,15(19)22-10-3)11-12(4)23(5,6)7/h4,8-11H2,1-3,5-7H3.
What are the key properties of triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate?
triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate has a molecular weight of 344.48 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 3-trimethylsilylbut-3-ene-1,1,1-tricarboxylate is sourced from PubChem (CID 10497649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).