diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate

C22H40O5Si — CID 19904697

IUPACdiethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate
SMILESC=CC(C1CCC(O[Si](C)(C)C(C)(C)C)CC1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H40O5Si/c1-9-18(19(20(23)25-10-2)21(24)26-11-3)16-12-14-17(15-13-16)27-28(7,8)22(4,5)6/h9,16-19H,1,10-15H2,2-8H3
InChIKeyNEXPQFOMBZDYEP-UHFFFAOYSA-N
MW412.64 g/mol
LogP5.11
Rot. Bonds9

About diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate

diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate (PubChem CID 19904697) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate
PubChem CID19904697
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Namediethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate
SMILESC=CC(C1CCC(O[Si](C)(C)C(C)(C)C)CC1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H40O5Si/c1-9-18(19(20(23)25-10-2)21(24)26-11-3)16-12-14-17(15-13-16)27-28(7,8)22(4,5)6/h9,16-19H,1,10-15H2,2-8H3
InChIKeyNEXPQFOMBZDYEP-UHFFFAOYSA-N
XLogP5.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.11
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate (CID 19904697) is diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate is C=CC(C1CCC(O[Si](C)(C)C(C)(C)C)CC1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate?
The InChIKey is NEXPQFOMBZDYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-9-18(19(20(23)25-10-2)21(24)26-11-3)16-12-14-17(15-13-16)27-28(7,8)22(4,5)6/h9,16-19H,1,10-15H2,2-8H3.
What are the key properties of diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate?
diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate has a molecular weight of 412.64 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate is sourced from PubChem (CID 19904697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).