6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol

C21H40O2Si2 — CID 12027344

About 6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol

6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol (PubChem CID 12027344) has the molecular formula C21H40O2Si2 and a molecular weight of 380.72 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol.

Molecular Properties

• Compound Name: 6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol
• PubChem CID: 12027344
• Molecular Formula: C21H40O2Si2
• Molecular Weight: 380.72 g/mol
• Exact Mass: 380.26
• IUPAC Name: 6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol
• SMILES: CC(C)[Si](C#CC(O)C#CCO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C21H40O2Si2/c1-17(2)25(18(3)4,19(5)6)16-14-20(22)13-12-15-23-24(10,11)21(7,8)9/h17-20,22H,15H2,1-11H3
• InChIKey: DNIJLXFOOSQHBZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.72
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol?

The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol (CID 12027344) is 6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol.

What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol?

The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol is CC(C)[Si](C#CC(O)C#CCO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.

What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol?

The InChIKey is DNIJLXFOOSQHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2Si2/c1-17(2)25(18(3)4,19(5)6)16-14-20(22)13-12-15-23-24(10,11)21(7,8)9/h17-20,22H,15H2,1-11H3.

What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol?

6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol has a molecular weight of 380.72 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[tert-butyl(dimethyl)silyl]oxy-1-tri(propan-2-yl)silylhexa-1,4-diyn-3-ol is sourced from PubChem (CID 12027344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).