tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane

C36H62OSi — CID 554947

About tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane

tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane (PubChem CID 554947) has the molecular formula C36H62OSi and a molecular weight of 538.98 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane
• PubChem CID: 554947
• Molecular Formula: C36H62OSi
• Molecular Weight: 538.98 g/mol
• Exact Mass: 538.46
• IUPAC Name: tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane
• SMILES: C#CC(C)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C
• InChI: InChI=1S/C36H62OSi/c1-13-25(2)14-15-26(3)27-18-20-34(10)29-17-16-28-32(7,8)30(37-38(11,12)31(4,5)6)19-21-35(28)24-36(29,35)23-22-33(27,34)9/h1,25-30H,14-24H2,2-12H3
• InChIKey: YDCHLDCRKOCVHQ-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.98
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane?

The IUPAC name of tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane (CID 554947) is tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane.

What is the SMILES notation for tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane?

The canonical SMILES for tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane is C#CC(C)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C.

What is the InChIKey of tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane?

The InChIKey is YDCHLDCRKOCVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62OSi/c1-13-25(2)14-15-26(3)27-18-20-34(10)29-17-16-28-32(7,8)30(37-38(11,12)31(4,5)6)19-21-35(28)24-36(29,35)23-22-33(27,34)9/h1,25-30H,14-24H2,2-12H3.

What are the key properties of tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane?

tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane has a molecular weight of 538.98 g/mol, XLogP of 10.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane is sourced from PubChem (CID 554947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).