3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane

C21H40OSi — CID 102590114

IUPAC3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane
SMILESCCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)C1CCOCC1
InChIInChI=1S/C21H40OSi/c1-8-9-10-20(21-11-14-22-15-12-21)13-16-23(17(2)3,18(4)5)19(6)7/h17-21H,8-12,14-15H2,1-7H3
InChIKeyCCDFRCLGUUYCAV-UHFFFAOYSA-N
MW336.64 g/mol
LogP6.44
Rot. Bonds7

About 3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane

3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane (PubChem CID 102590114) has the molecular formula C21H40OSi and a molecular weight of 336.64 g/mol. Its IUPAC name is 3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane
PubChem CID102590114
Molecular FormulaC21H40OSi
Molecular Weight336.64 g/mol
Exact Mass336.28
IUPAC Name3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane
SMILESCCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)C1CCOCC1
InChIInChI=1S/C21H40OSi/c1-8-9-10-20(21-11-14-22-15-12-21)13-16-23(17(2)3,18(4)5)19(6)7/h17-21H,8-12,14-15H2,1-7H3
InChIKeyCCDFRCLGUUYCAV-UHFFFAOYSA-N
XLogP6.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.64
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane?
The IUPAC name of 3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane (CID 102590114) is 3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane?
The canonical SMILES for 3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane is CCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)C1CCOCC1.
What is the InChIKey of 3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane?
The InChIKey is CCDFRCLGUUYCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40OSi/c1-8-9-10-20(21-11-14-22-15-12-21)13-16-23(17(2)3,18(4)5)19(6)7/h17-21H,8-12,14-15H2,1-7H3.
What are the key properties of 3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane?
3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane has a molecular weight of 336.64 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)hept-1-ynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 102590114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).