(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane

C20H28OSi — CID 101372207

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane
SMILESC#Cc1ccc(O[Si](C)(C)CC2CCC3CC2C3(C)C)cc1
InChIInChI=1S/C20H28OSi/c1-6-15-7-11-18(12-8-15)21-22(4,5)14-16-9-10-17-13-19(16)20(17,2)3/h1,7-8,11-12,16-17,19H,9-10,13-14H2,2-5H3
InChIKeyICUUYVBMIHRLLK-UHFFFAOYSA-N
MW312.53 g/mol
LogP5.32
Rot. Bonds4

About (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane

(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane (PubChem CID 101372207) has the molecular formula C20H28OSi and a molecular weight of 312.53 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane
PubChem CID101372207
Molecular FormulaC20H28OSi
Molecular Weight312.53 g/mol
Exact Mass312.19
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane
SMILESC#Cc1ccc(O[Si](C)(C)CC2CCC3CC2C3(C)C)cc1
InChIInChI=1S/C20H28OSi/c1-6-15-7-11-18(12-8-15)21-22(4,5)14-16-9-10-17-13-19(16)20(17,2)3/h1,7-8,11-12,16-17,19H,9-10,13-14H2,2-5H3
InChIKeyICUUYVBMIHRLLK-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.53
LogP ≤ 55.32
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 (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane (CID 101372207) is (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane is C#Cc1ccc(O[Si](C)(C)CC2CCC3CC2C3(C)C)cc1.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane?
The InChIKey is ICUUYVBMIHRLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28OSi/c1-6-15-7-11-18(12-8-15)21-22(4,5)14-16-9-10-17-13-19(16)20(17,2)3/h1,7-8,11-12,16-17,19H,9-10,13-14H2,2-5H3.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane?
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane has a molecular weight of 312.53 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-(4-ethynylphenoxy)-dimethylsilane is sourced from PubChem (CID 101372207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).