2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane

C29H56OSi — CID 531320

IUPAC2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane
SMILESC=C(C)C#CC(O[Si](CCCCCC)(CCCCCC)CCCCCC)C(C)CCC
InChIInChI=1S/C29H56OSi/c1-8-12-15-18-24-31(25-19-16-13-9-2,26-20-17-14-10-3)30-29(23-22-27(5)6)28(7)21-11-4/h28-29H,5,8-21,24-26H2,1-4,6-7H3
InChIKeyAKBFPQKMMCFOSC-UHFFFAOYSA-N
MW448.85 g/mol
LogP10.07
Rot. Bonds20

About 2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane

2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane (PubChem CID 531320) has the molecular formula C29H56OSi and a molecular weight of 448.85 g/mol. Its IUPAC name is 2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane.

Molecular Properties

Compound Name2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane
PubChem CID531320
Molecular FormulaC29H56OSi
Molecular Weight448.85 g/mol
Exact Mass448.41
IUPAC Name2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane
SMILESC=C(C)C#CC(O[Si](CCCCCC)(CCCCCC)CCCCCC)C(C)CCC
InChIInChI=1S/C29H56OSi/c1-8-12-15-18-24-31(25-19-16-13-9-2,26-20-17-14-10-3)30-29(23-22-27(5)6)28(7)21-11-4/h28-29H,5,8-21,24-26H2,1-4,6-7H3
InChIKeyAKBFPQKMMCFOSC-UHFFFAOYSA-N
XLogP10.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.85
LogP ≤ 510.07
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'}

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Related Compounds

5-Butyldimethylsilyloxy-2,6-dimethylnon-1-en-3-yne
CID 531330
2,7-Dimethyl-4-triisobutylsilyloxyoct-7-en-5-yne
CID 531264
2,6-Dimethyl-5-triisobutylsilyloxynon-1-en-3-yne
CID 531265
2,7-Dimethyl-4-trimethylsilyloxyoct-7-en-5-yne
CID 531271
2,6-Dimethyl-5-trimethylsilyloxynon-1-en-3-yne
CID 531272
2,7-Dimethyl-4-dimethylisopropylsilyloxyoct-7-en-5-yne
CID 531290
2,6-Dimethyl-6-dimethylisopropylsilyloxynon-1-en-3-yne
CID 531291
2,7-Dimethyl-4-dimethyloctylsilyloxyoct-7-en-5-yne
CID 531298
2,6-Dimethyl-5-dimethyloctylsilyloxynon-1-en-3-yne
CID 531299
2,7-Dimethyl-4-tripropylsilyloxyoct-7-en-5-yne
CID 531308
2,6-Dimethyl-5-tripropylsilyloxynon-1-en-3-yne
CID 531309
2,7-Dimethyl-4-trihexylsilyloxyoct-7-en-5-yne
CID 531319

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane?
The IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane (CID 531320) is 2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane.
What is the SMILES notation for 2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane?
The canonical SMILES for 2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane is C=C(C)C#CC(O[Si](CCCCCC)(CCCCCC)CCCCCC)C(C)CCC.
What is the InChIKey of 2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane?
The InChIKey is AKBFPQKMMCFOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56OSi/c1-8-12-15-18-24-31(25-19-16-13-9-2,26-20-17-14-10-3)30-29(23-22-27(5)6)28(7)21-11-4/h28-29H,5,8-21,24-26H2,1-4,6-7H3.
What are the key properties of 2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane?
2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane has a molecular weight of 448.85 g/mol, XLogP of 10.07, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylnon-1-en-3-yn-5-yloxy(trihexyl)silane is sourced from PubChem (CID 531320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).