ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate

C22H44O5Si — CID 86586487

IUPACditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate
SMILESCC(C)(C)OC(=O)C(CCCCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H44O5Si/c1-20(2,3)26-18(23)17(19(24)27-21(4,5)6)15-13-12-14-16-25-28(10,11)22(7,8)9/h17H,12-16H2,1-11H3
InChIKeyTUPHQPWILNUOON-UHFFFAOYSA-N
MW416.68 g/mol
LogP5.87
Rot. Bonds9

About ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate

ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate (PubChem CID 86586487) has the molecular formula C22H44O5Si and a molecular weight of 416.68 g/mol. Its IUPAC name is ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate
PubChem CID86586487
Molecular FormulaC22H44O5Si
Molecular Weight416.68 g/mol
Exact Mass416.30
IUPAC Nameditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate
SMILESCC(C)(C)OC(=O)C(CCCCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H44O5Si/c1-20(2,3)26-18(23)17(19(24)27-21(4,5)6)15-13-12-14-16-25-28(10,11)22(7,8)9/h17H,12-16H2,1-11H3
InChIKeyTUPHQPWILNUOON-UHFFFAOYSA-N
XLogP5.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.68
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate?
The IUPAC name of ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate (CID 86586487) is ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate is CC(C)(C)OC(=O)C(CCCCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate?
The InChIKey is TUPHQPWILNUOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O5Si/c1-20(2,3)26-18(23)17(19(24)27-21(4,5)6)15-13-12-14-16-25-28(10,11)22(7,8)9/h17H,12-16H2,1-11H3.
What are the key properties of ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate?
ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate has a molecular weight of 416.68 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate is sourced from PubChem (CID 86586487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).