[3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane

C21H39BrO2Si — CID 166637290

IUPAC[3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#CC(Br)CCCC1OCC(C)(C)CO1)(C(C)C)C(C)C
InChIInChI=1S/C21H39BrO2Si/c1-16(2)25(17(3)4,18(5)6)13-12-19(22)10-9-11-20-23-14-21(7,8)15-24-20/h16-20H,9-11,14-15H2,1-8H3
InChIKeyMPAJRDFPWIDCBW-UHFFFAOYSA-N
MW431.53 g/mol
LogP6.54
Rot. Bonds7

About [3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane

[3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane (PubChem CID 166637290) has the molecular formula C21H39BrO2Si and a molecular weight of 431.53 g/mol. Its IUPAC name is [3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane
PubChem CID166637290
Molecular FormulaC21H39BrO2Si
Molecular Weight431.53 g/mol
Exact Mass430.19
IUPAC Name[3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#CC(Br)CCCC1OCC(C)(C)CO1)(C(C)C)C(C)C
InChIInChI=1S/C21H39BrO2Si/c1-16(2)25(17(3)4,18(5)6)13-12-19(22)10-9-11-20-23-14-21(7,8)15-24-20/h16-20H,9-11,14-15H2,1-8H3
InChIKeyMPAJRDFPWIDCBW-UHFFFAOYSA-N
XLogP6.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid
CID 170872491
4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid
CID 14588439
1-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-2-ol;2-ethenyl-5,5-dimethyl-1,3-dioxane
CID 21275773
2-(2,6-dimethylheptyl)-5,5-dimethyl-1,3-dioxane
CID 90239347
2-(2-iodopropyl)-5,5-dimethyl-1,3-dioxane
CID 11437564
2-[5,5-dimethyl-2-(2-trimethylsilylethynyl)-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane
CID 10596713
dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate
CID 74317115
N-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]propan-1-amine
CID 141342670
2-butyl-5-propan-2-yl-1,3-dioxane
CID 89076519
5-amino-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-5-oxopentanoic acid
CID 74317300
3-cyclohexylhept-1-ynyl-tri(propan-2-yl)silane
CID 102590109
N-cyclohexyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)butanamide
CID 91798406

Frequently Asked Questions

What is the IUPAC name of [3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane?
The IUPAC name of [3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane (CID 166637290) is [3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane.
What is the SMILES notation for [3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane?
The canonical SMILES for [3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane is CC(C)[Si](C#CC(Br)CCCC1OCC(C)(C)CO1)(C(C)C)C(C)C.
What is the InChIKey of [3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane?
The InChIKey is MPAJRDFPWIDCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39BrO2Si/c1-16(2)25(17(3)4,18(5)6)13-12-19(22)10-9-11-20-23-14-21(7,8)15-24-20/h16-20H,9-11,14-15H2,1-8H3.
What are the key properties of [3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane?
[3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane has a molecular weight of 431.53 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-ynyl]-tri(propan-2-yl)silane is sourced from PubChem (CID 166637290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).