2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane

C27H56O3Si — CID 523758

IUPAC2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane
SMILESCCCCCCCCCCCCCCCCOC1CO[Si](C(C)(C)C)(C(C)(C)C)OC1
InChIInChI=1S/C27H56O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-25-23-29-31(30-24-25,26(2,3)4)27(5,6)7/h25H,8-24H2,1-7H3
InChIKeyXOPLCKIILKMEJZ-UHFFFAOYSA-N
MW456.83 g/mol
LogP8.94
Rot. Bonds16

About 2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane

2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane (PubChem CID 523758) has the molecular formula C27H56O3Si and a molecular weight of 456.83 g/mol. Its IUPAC name is 2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane.

Molecular Properties

Compound Name2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane
PubChem CID523758
Molecular FormulaC27H56O3Si
Molecular Weight456.83 g/mol
Exact Mass456.40
IUPAC Name2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane
SMILESCCCCCCCCCCCCCCCCOC1CO[Si](C(C)(C)C)(C(C)(C)C)OC1
InChIInChI=1S/C27H56O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-25-23-29-31(30-24-25,26(2,3)4)27(5,6)7/h25H,8-24H2,1-7H3
InChIKeyXOPLCKIILKMEJZ-UHFFFAOYSA-N
XLogP8.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.83
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane?
The IUPAC name of 2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane (CID 523758) is 2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane.
What is the SMILES notation for 2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane?
The canonical SMILES for 2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane is CCCCCCCCCCCCCCCCOC1CO[Si](C(C)(C)C)(C(C)(C)C)OC1.
What is the InChIKey of 2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane?
The InChIKey is XOPLCKIILKMEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-25-23-29-31(30-24-25,26(2,3)4)27(5,6)7/h25H,8-24H2,1-7H3.
What are the key properties of 2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane?
2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane has a molecular weight of 456.83 g/mol, XLogP of 8.94, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-ditert-butyl-5-hexadecoxy-1,3,2-dioxasilinane is sourced from PubChem (CID 523758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).