diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate

C22H36O5Si — CID 11750169

IUPACdiethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OCC)(C(=O)OCC)C1C=C(O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C22H36O5Si/c1-9-15-22(19(23)25-10-2,20(24)26-11-3)17-13-12-14-18(16-17)27-28(7,8)21(4,5)6/h1,16-17H,10-15H2,2-8H3
InChIKeyYYHMXJWGCGNEKD-UHFFFAOYSA-N
MW408.61 g/mol
LogP4.83
Rot. Bonds8

About diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate

diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate (PubChem CID 11750169) has the molecular formula C22H36O5Si and a molecular weight of 408.61 g/mol. Its IUPAC name is diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
PubChem CID11750169
Molecular FormulaC22H36O5Si
Molecular Weight408.61 g/mol
Exact Mass408.23
IUPAC Namediethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OCC)(C(=O)OCC)C1C=C(O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C22H36O5Si/c1-9-15-22(19(23)25-10-2,20(24)26-11-3)17-13-12-14-18(16-17)27-28(7,8)21(4,5)6/h1,16-17H,10-15H2,2-8H3
InChIKeyYYHMXJWGCGNEKD-UHFFFAOYSA-N
XLogP4.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate (CID 11750169) is diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate is C#CCC(C(=O)OCC)(C(=O)OCC)C1C=C(O[Si](C)(C)C(C)(C)C)CCC1.
What is the InChIKey of diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
The InChIKey is YYHMXJWGCGNEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5Si/c1-9-15-22(19(23)25-10-2,20(24)26-11-3)17-13-12-14-18(16-17)27-28(7,8)21(4,5)6/h1,16-17H,10-15H2,2-8H3.
What are the key properties of diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate has a molecular weight of 408.61 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 11750169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).