tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane

C44H68ClO3PSi2 — CID 54455919

IUPACtert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane
SMILESC=C1/C(=C\CCl)C[C@H](C)CC1O[Si](C)(C)C(C)(C)C.C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@H](C)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H39O2PSi.C16H29ClOSi/c1-22-20-24(23(2)27(21-22)30-32(6,7)28(3,4)5)18-19-31(29,25-14-10-8-11-15-25)26-16-12-9-13-17-26;1-12-10-14(8-9-17)13(2)15(11-12)18-19(6,7)16(3,4)5/h8-18,22,27H,2,19-21H2,1,3-7H3;8,12,15H,2,9-11H2,1,3-7H3/b24-18-;14-8-/t22-,27?;12-,15?/m00/s1
InChIKeyWYEKXOARPAJBIS-RGKBXNAZSA-N
MW767.62 g/mol
LogP12.83
Rot. Bonds9

About tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane

tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane (PubChem CID 54455919) has the molecular formula C44H68ClO3PSi2 and a molecular weight of 767.62 g/mol. Its IUPAC name is tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane
PubChem CID54455919
Molecular FormulaC44H68ClO3PSi2
Molecular Weight767.62 g/mol
Exact Mass766.41
IUPAC Nametert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane
SMILESC=C1/C(=C\CCl)C[C@H](C)CC1O[Si](C)(C)C(C)(C)C.C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@H](C)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H39O2PSi.C16H29ClOSi/c1-22-20-24(23(2)27(21-22)30-32(6,7)28(3,4)5)18-19-31(29,25-14-10-8-11-15-25)26-16-12-9-13-17-26;1-12-10-14(8-9-17)13(2)15(11-12)18-19(6,7)16(3,4)5/h8-18,22,27H,2,19-21H2,1,3-7H3;8,12,15H,2,9-11H2,1,3-7H3/b24-18-;14-8-/t22-,27?;12-,15?/m00/s1
InChIKeyWYEKXOARPAJBIS-RGKBXNAZSA-N
XLogP12.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.62
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane (CID 54455919) is tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane is C=C1/C(=C\CCl)C[C@H](C)CC1O[Si](C)(C)C(C)(C)C.C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@H](C)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane?
The InChIKey is WYEKXOARPAJBIS-RGKBXNAZSA-N. The full InChI is InChI=1S/C28H39O2PSi.C16H29ClOSi/c1-22-20-24(23(2)27(21-22)30-32(6,7)28(3,4)5)18-19-31(29,25-14-10-8-11-15-25)26-16-12-9-13-17-26;1-12-10-14(8-9-17)13(2)15(11-12)18-19(6,7)16(3,4)5/h8-18,22,27H,2,19-21H2,1,3-7H3;8,12,15H,2,9-11H2,1,3-7H3/b24-18-;14-8-/t22-,27?;12-,15?/m00/s1.
What are the key properties of tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane?
tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane has a molecular weight of 767.62 g/mol, XLogP of 12.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 54455919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).