tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane

C33H66O2Si — CID 162724307

IUPACtert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane
SMILESCOC(C)(C)CCCCCCCCCCCCCCC1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1(C)C
InChIInChI=1S/C33H66O2Si/c1-28-29(32(5,6)27-25-30(28)35-36(10,11)31(2,3)4)24-22-20-18-16-14-12-13-15-17-19-21-23-26-33(7,8)34-9/h30H,12-27H2,1-11H3
InChIKeyWTTUGPKEICDOGL-UHFFFAOYSA-N
MW522.98 g/mol
LogP11.40
Rot. Bonds18

About tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane

tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane (PubChem CID 162724307) has the molecular formula C33H66O2Si and a molecular weight of 522.98 g/mol. Its IUPAC name is tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane
PubChem CID162724307
Molecular FormulaC33H66O2Si
Molecular Weight522.98 g/mol
Exact Mass522.48
IUPAC Nametert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane
SMILESCOC(C)(C)CCCCCCCCCCCCCCC1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1(C)C
InChIInChI=1S/C33H66O2Si/c1-28-29(32(5,6)27-25-30(28)35-36(10,11)31(2,3)4)24-22-20-18-16-14-12-13-15-17-19-21-23-26-33(7,8)34-9/h30H,12-27H2,1-11H3
InChIKeyWTTUGPKEICDOGL-UHFFFAOYSA-N
XLogP11.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane (CID 162724307) is tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane is COC(C)(C)CCCCCCCCCCCCCCC1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1(C)C.
What is the InChIKey of tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?
The InChIKey is WTTUGPKEICDOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2Si/c1-28-29(32(5,6)27-25-30(28)35-36(10,11)31(2,3)4)24-22-20-18-16-14-12-13-15-17-19-21-23-26-33(7,8)34-9/h30H,12-27H2,1-11H3.
What are the key properties of tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?
tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane has a molecular weight of 522.98 g/mol, XLogP of 11.40, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 162724307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).