hex-4-yn-3-yloxy-dimethyl-octadecoxysilane

C26H52O2Si — CID 91744635

IUPAChex-4-yn-3-yloxy-dimethyl-octadecoxysilane
SMILESCC#CC(CC)O[Si](C)(C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H52O2Si/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29(4,5)28-26(8-3)24-7-2/h26H,6,8-23,25H2,1-5H3
InChIKeyFLUJBYBZXSVMQS-UHFFFAOYSA-N
MW424.79 g/mol
LogP8.78
Rot. Bonds21

About hex-4-yn-3-yloxy-dimethyl-octadecoxysilane

hex-4-yn-3-yloxy-dimethyl-octadecoxysilane (PubChem CID 91744635) has the molecular formula C26H52O2Si and a molecular weight of 424.79 g/mol. Its IUPAC name is hex-4-yn-3-yloxy-dimethyl-octadecoxysilane.

Molecular Properties

Compound Namehex-4-yn-3-yloxy-dimethyl-octadecoxysilane
PubChem CID91744635
Molecular FormulaC26H52O2Si
Molecular Weight424.79 g/mol
Exact Mass424.37
IUPAC Namehex-4-yn-3-yloxy-dimethyl-octadecoxysilane
SMILESCC#CC(CC)O[Si](C)(C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H52O2Si/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29(4,5)28-26(8-3)24-7-2/h26H,6,8-23,25H2,1-5H3
InChIKeyFLUJBYBZXSVMQS-UHFFFAOYSA-N
XLogP8.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.79
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of hex-4-yn-3-yloxy-dimethyl-octadecoxysilane?
The IUPAC name of hex-4-yn-3-yloxy-dimethyl-octadecoxysilane (CID 91744635) is hex-4-yn-3-yloxy-dimethyl-octadecoxysilane.
What is the SMILES notation for hex-4-yn-3-yloxy-dimethyl-octadecoxysilane?
The canonical SMILES for hex-4-yn-3-yloxy-dimethyl-octadecoxysilane is CC#CC(CC)O[Si](C)(C)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of hex-4-yn-3-yloxy-dimethyl-octadecoxysilane?
The InChIKey is FLUJBYBZXSVMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2Si/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29(4,5)28-26(8-3)24-7-2/h26H,6,8-23,25H2,1-5H3.
What are the key properties of hex-4-yn-3-yloxy-dimethyl-octadecoxysilane?
hex-4-yn-3-yloxy-dimethyl-octadecoxysilane has a molecular weight of 424.79 g/mol, XLogP of 8.78, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-yn-3-yloxy-dimethyl-octadecoxysilane is sourced from PubChem (CID 91744635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).