[4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate

C13H30O4SSi — CID 59026654

IUPAC[4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate
SMILESCC(C)(CCCOS(C)(=O)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H30O4SSi/c1-12(2,3)19(7,8)17-13(4,5)10-9-11-16-18(6,14)15/h9-11H2,1-8H3
InChIKeyVAEBRKSIXBBXTF-UHFFFAOYSA-N
MW310.53 g/mol
LogP3.54
Rot. Bonds7

About [4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate

[4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate (PubChem CID 59026654) has the molecular formula C13H30O4SSi and a molecular weight of 310.53 g/mol. Its IUPAC name is [4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate.

Molecular Properties

Compound Name[4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate
PubChem CID59026654
Molecular FormulaC13H30O4SSi
Molecular Weight310.53 g/mol
Exact Mass310.16
IUPAC Name[4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate
SMILESCC(C)(CCCOS(C)(=O)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H30O4SSi/c1-12(2,3)19(7,8)17-13(4,5)10-9-11-16-18(6,14)15/h9-11H2,1-8H3
InChIKeyVAEBRKSIXBBXTF-UHFFFAOYSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate?
The IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate (CID 59026654) is [4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate.
What is the SMILES notation for [4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate?
The canonical SMILES for [4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate is CC(C)(CCCOS(C)(=O)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate?
The InChIKey is VAEBRKSIXBBXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30O4SSi/c1-12(2,3)19(7,8)17-13(4,5)10-9-11-16-18(6,14)15/h9-11H2,1-8H3.
What are the key properties of [4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate?
[4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate has a molecular weight of 310.53 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl] methanesulfonate is sourced from PubChem (CID 59026654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).