tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane

C25H52BO3Si- — CID 102316517

IUPACtert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane
SMILESCCCCCCCC[C@@H](CC/C=C/[B-]1(C)OCC(C)(C)CO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52BO3Si/c1-10-11-12-13-14-15-18-23(29-30(8,9)24(2,3)4)19-16-17-20-26(7)27-21-25(5,6)22-28-26/h17,20,23H,10-16,18-19,21-22H2,1-9H3/q-1/b20-17+/t23-/m0/s1
InChIKeyQXRXLUPXPZRQSV-JVIWHDFBSA-N
MW439.59 g/mol
LogP8.15
Rot. Bonds13

About tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane

tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane (PubChem CID 102316517) has the molecular formula C25H52BO3Si- and a molecular weight of 439.59 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane
PubChem CID102316517
Molecular FormulaC25H52BO3Si-
Molecular Weight439.59 g/mol
Exact Mass439.38
IUPAC Nametert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane
SMILESCCCCCCCC[C@@H](CC/C=C/[B-]1(C)OCC(C)(C)CO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52BO3Si/c1-10-11-12-13-14-15-18-23(29-30(8,9)24(2,3)4)19-16-17-20-26(7)27-21-25(5,6)22-28-26/h17,20,23H,10-16,18-19,21-22H2,1-9H3/q-1/b20-17+/t23-/m0/s1
InChIKeyQXRXLUPXPZRQSV-JVIWHDFBSA-N
XLogP8.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.59
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(3R)-1-iododecan-3-yl]oxy-dimethylsilane
CID 140734279
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CID 11215040
tert-butyl-dimethyl-[(5S)-1-trimethylsilyldec-1-yn-5-yl]oxysilane
CID 72549741
methyl 12-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526837
methyl 10-[tert-butyl(dimethyl)silyl]oxyheptadecanoate
CID 526836
tert-butyl-[(5S,8E,10E,12R)-12-[tert-butyl(dimethyl)silyl]oxypentadeca-8,10-dien-5-yl]oxy-dimethylsilane
CID 141158621
tert-butyl-[(10S)-henicos-7-yn-10-yl]oxy-dimethylsilane
CID 156597203
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecanoate
CID 58160475
methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate
CID 86678084
tert-butyl-dimethyl-[1-(5-oxabicyclo[2.1.1]hexan-6-yloxy)hexadecan-7-yloxy]silane
CID 57257200
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane (CID 102316517) is tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane is CCCCCCCC[C@@H](CC/C=C/[B-]1(C)OCC(C)(C)CO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane?
The InChIKey is QXRXLUPXPZRQSV-JVIWHDFBSA-N. The full InChI is InChI=1S/C25H52BO3Si/c1-10-11-12-13-14-15-18-23(29-30(8,9)24(2,3)4)19-16-17-20-26(7)27-21-25(5,6)22-28-26/h17,20,23H,10-16,18-19,21-22H2,1-9H3/q-1/b20-17+/t23-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane?
tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane has a molecular weight of 439.59 g/mol, XLogP of 8.15, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(E,5S)-1-(2,5,5-trimethyl-1,3-dioxa-2-boranuidacyclohex-2-yl)tridec-1-en-5-yl]oxysilane is sourced from PubChem (CID 102316517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).