[(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate

C30H52O3Si2 — CID 135922644

IUPAC[(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate
SMILESC=C(C#CC1(O[Si](C)(C)C(C)(C)C)CCC=C(C/C=C(\C)CCOC(C)=O)C1(C)C)C[Si](C)(C)C
InChIInChI=1S/C30H52O3Si2/c1-24(19-22-32-26(3)31)16-17-27-15-14-20-30(29(27,7)8,33-35(12,13)28(4,5)6)21-18-25(2)23-34(9,10)11/h15-16H,2,14,17,19-20,22-23H2,1,3-13H3/b24-16+
InChIKeyJPINYZMNSIDJQV-LFVJCYFKSA-N
MW516.92 g/mol
LogP8.68
Rot. Bonds9

About [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate

[(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate (PubChem CID 135922644) has the molecular formula C30H52O3Si2 and a molecular weight of 516.92 g/mol. Its IUPAC name is [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate
PubChem CID135922644
Molecular FormulaC30H52O3Si2
Molecular Weight516.92 g/mol
Exact Mass516.35
IUPAC Name[(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate
SMILESC=C(C#CC1(O[Si](C)(C)C(C)(C)C)CCC=C(C/C=C(\C)CCOC(C)=O)C1(C)C)C[Si](C)(C)C
InChIInChI=1S/C30H52O3Si2/c1-24(19-22-32-26(3)31)16-17-27-15-14-20-30(29(27,7)8,33-35(12,13)28(4,5)6)21-18-25(2)23-34(9,10)11/h15-16H,2,14,17,19-20,22-23H2,1,3-13H3/b24-16+
InChIKeyJPINYZMNSIDJQV-LFVJCYFKSA-N
XLogP8.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.92
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate?
The IUPAC name of [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate (CID 135922644) is [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate.
What is the SMILES notation for [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate?
The canonical SMILES for [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate is C=C(C#CC1(O[Si](C)(C)C(C)(C)C)CCC=C(C/C=C(\C)CCOC(C)=O)C1(C)C)C[Si](C)(C)C.
What is the InChIKey of [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate?
The InChIKey is JPINYZMNSIDJQV-LFVJCYFKSA-N. The full InChI is InChI=1S/C30H52O3Si2/c1-24(19-22-32-26(3)31)16-17-27-15-14-20-30(29(27,7)8,33-35(12,13)28(4,5)6)21-18-25(2)23-34(9,10)11/h15-16H,2,14,17,19-20,22-23H2,1,3-13H3/b24-16+.
What are the key properties of [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate?
[(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate has a molecular weight of 516.92 g/mol, XLogP of 8.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate is sourced from PubChem (CID 135922644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).