trihexyl(2-methyloct-5-yn-4-yloxy)silane

C27H54OSi — CID 531318

IUPACtrihexyl(2-methyloct-5-yn-4-yloxy)silane
SMILESCCC#CC(CC(C)C)O[Si](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C27H54OSi/c1-7-11-15-18-22-29(23-19-16-12-8-2,24-20-17-13-9-3)28-27(21-14-10-4)25-26(5)6/h26-27H,7-13,15-20,22-25H2,1-6H3
InChIKeyYZXZGHIYLCGUGM-UHFFFAOYSA-N
MW422.81 g/mol
LogP9.52
Rot. Bonds19

About trihexyl(2-methyloct-5-yn-4-yloxy)silane

trihexyl(2-methyloct-5-yn-4-yloxy)silane (PubChem CID 531318) has the molecular formula C27H54OSi and a molecular weight of 422.81 g/mol. Its IUPAC name is trihexyl(2-methyloct-5-yn-4-yloxy)silane.

Molecular Properties

Compound Nametrihexyl(2-methyloct-5-yn-4-yloxy)silane
PubChem CID531318
Molecular FormulaC27H54OSi
Molecular Weight422.81 g/mol
Exact Mass422.39
IUPAC Nametrihexyl(2-methyloct-5-yn-4-yloxy)silane
SMILESCCC#CC(CC(C)C)O[Si](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C27H54OSi/c1-7-11-15-18-22-29(23-19-16-12-8-2,24-20-17-13-9-3)28-27(21-14-10-4)25-26(5)6/h26-27H,7-13,15-20,22-25H2,1-6H3
InChIKeyYZXZGHIYLCGUGM-UHFFFAOYSA-N
XLogP9.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.81
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trihexyl(2-methyloct-5-yn-4-yloxy)silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trihexyl(2-methyloct-5-yn-4-yloxy)silane?
The IUPAC name of trihexyl(2-methyloct-5-yn-4-yloxy)silane (CID 531318) is trihexyl(2-methyloct-5-yn-4-yloxy)silane.
What is the SMILES notation for trihexyl(2-methyloct-5-yn-4-yloxy)silane?
The canonical SMILES for trihexyl(2-methyloct-5-yn-4-yloxy)silane is CCC#CC(CC(C)C)O[Si](CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of trihexyl(2-methyloct-5-yn-4-yloxy)silane?
The InChIKey is YZXZGHIYLCGUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54OSi/c1-7-11-15-18-22-29(23-19-16-12-8-2,24-20-17-13-9-3)28-27(21-14-10-4)25-26(5)6/h26-27H,7-13,15-20,22-25H2,1-6H3.
What are the key properties of trihexyl(2-methyloct-5-yn-4-yloxy)silane?
trihexyl(2-methyloct-5-yn-4-yloxy)silane has a molecular weight of 422.81 g/mol, XLogP of 9.52, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl(2-methyloct-5-yn-4-yloxy)silane is sourced from PubChem (CID 531318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).