ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate

C20H34O3Si — CID 11131886

IUPACethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate
SMILESC#CCC1(C(=O)OCC)CCCCC/C=C\1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-8-15-20(18(21)22-9-2)16-13-11-10-12-14-17(20)23-24(6,7)19(3,4)5/h1,14H,9-13,15-16H2,2-7H3/b17-14+
InChIKeyWWJOZMJPLNMEMB-SAPNQHFASA-N
MW350.58 g/mol
LogP5.43
Rot. Bonds5

About ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate

ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate (PubChem CID 11131886) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate
PubChem CID11131886
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Nameethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate
SMILESC#CCC1(C(=O)OCC)CCCCC/C=C\1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-8-15-20(18(21)22-9-2)16-13-11-10-12-14-17(20)23-24(6,7)19(3,4)5/h1,14H,9-13,15-16H2,2-7H3/b17-14+
InChIKeyWWJOZMJPLNMEMB-SAPNQHFASA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate?
The IUPAC name of ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate (CID 11131886) is ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate?
The canonical SMILES for ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate is C#CCC1(C(=O)OCC)CCCCC/C=C\1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate?
The InChIKey is WWJOZMJPLNMEMB-SAPNQHFASA-N. The full InChI is InChI=1S/C20H34O3Si/c1-8-15-20(18(21)22-9-2)16-13-11-10-12-14-17(20)23-24(6,7)19(3,4)5/h1,14H,9-13,15-16H2,2-7H3/b17-14+.
What are the key properties of ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate?
ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate has a molecular weight of 350.58 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclooct-2-ene-1-carboxylate is sourced from PubChem (CID 11131886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).