tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane

C46H70OSi — CID 23258413

IUPACtert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@H](O[Si](C)(C)C(C)(C)C)CCC1(C)C
InChIInChI=1S/C46H70OSi/c1-36(2)22-18-25-39(5)28-20-30-40(6)29-19-26-37(3)23-16-17-24-38(4)27-21-31-41(7)32-33-43-42(8)44(34-35-46(43,12)13)47-48(14,15)45(9,10)11/h16-17,19-24,26-33,44H,18,25,34-35H2,1-15H3/b17-16+,26-19+,27-21+,30-20+,33-32+,37-23+,38-24+,39-28+,40-29+,41-31+/t44-/m1/s1
InChIKeyVPFQXKPGXUFIQY-FQHOIOQGSA-N
MW667.15 g/mol
LogP14.77
Rot. Bonds15

About tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane

tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane (PubChem CID 23258413) has the molecular formula C46H70OSi and a molecular weight of 667.15 g/mol. Its IUPAC name is tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane
PubChem CID23258413
Molecular FormulaC46H70OSi
Molecular Weight667.15 g/mol
Exact Mass666.52
IUPAC Nametert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@H](O[Si](C)(C)C(C)(C)C)CCC1(C)C
InChIInChI=1S/C46H70OSi/c1-36(2)22-18-25-39(5)28-20-30-40(6)29-19-26-37(3)23-16-17-24-38(4)27-21-31-41(7)32-33-43-42(8)44(34-35-46(43,12)13)47-48(14,15)45(9,10)11/h16-17,19-24,26-33,44H,18,25,34-35H2,1-15H3/b17-16+,26-19+,27-21+,30-20+,33-32+,37-23+,38-24+,39-28+,40-29+,41-31+/t44-/m1/s1
InChIKeyVPFQXKPGXUFIQY-FQHOIOQGSA-N
XLogP14.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.15
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl-[(1R,5R)-3-ethenyl-5-methylcyclohex-2-en-1-yl]oxy-dimethylsilane
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3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
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tert-butyl-dimethyl-[[(1R,2Z,6E,8S)-1-methyl-8-bicyclo[5.3.1]undeca-2,6-dienyl]oxy]silane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane (CID 23258413) is tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane is CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@H](O[Si](C)(C)C(C)(C)C)CCC1(C)C.
What is the InChIKey of tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?
The InChIKey is VPFQXKPGXUFIQY-FQHOIOQGSA-N. The full InChI is InChI=1S/C46H70OSi/c1-36(2)22-18-25-39(5)28-20-30-40(6)29-19-26-37(3)23-16-17-24-38(4)27-21-31-41(7)32-33-43-42(8)44(34-35-46(43,12)13)47-48(14,15)45(9,10)11/h16-17,19-24,26-33,44H,18,25,34-35H2,1-15H3/b17-16+,26-19+,27-21+,30-20+,33-32+,37-23+,38-24+,39-28+,40-29+,41-31+/t44-/m1/s1.
What are the key properties of tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?
tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane has a molecular weight of 667.15 g/mol, XLogP of 14.77, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 23258413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).