ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate

C20H41IO6Si2 — CID 85219641

IUPACditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate
SMILESCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(I)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H41IO6Si2/c1-14(26-28(8,9)10)15(27-29(11,12)13)20(21,16(22)24-18(2,3)4)17(23)25-19(5,6)7/h14-15H,1-13H3
InChIKeyUDMNIPASXHQZGR-UHFFFAOYSA-N
MW560.62 g/mol
LogP5.30
Rot. Bonds8

About ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate

ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate (PubChem CID 85219641) has the molecular formula C20H41IO6Si2 and a molecular weight of 560.62 g/mol. Its IUPAC name is ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate
PubChem CID85219641
Molecular FormulaC20H41IO6Si2
Molecular Weight560.62 g/mol
Exact Mass560.15
IUPAC Nameditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate
SMILESCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(I)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H41IO6Si2/c1-14(26-28(8,9)10)15(27-29(11,12)13)20(21,16(22)24-18(2,3)4)17(23)25-19(5,6)7/h14-15H,1-13H3
InChIKeyUDMNIPASXHQZGR-UHFFFAOYSA-N
XLogP5.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate?
The IUPAC name of ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate (CID 85219641) is ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate.
What is the SMILES notation for ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate?
The canonical SMILES for ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate is CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(I)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate?
The InChIKey is UDMNIPASXHQZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41IO6Si2/c1-14(26-28(8,9)10)15(27-29(11,12)13)20(21,16(22)24-18(2,3)4)17(23)25-19(5,6)7/h14-15H,1-13H3.
What are the key properties of ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate?
ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate has a molecular weight of 560.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[1,2-bis(trimethylsilyloxy)propyl]-2-iodopropanedioate is sourced from PubChem (CID 85219641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).