1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol

C29H48OSi2 — CID 11282783

IUPAC1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol
SMILESCC(C)[Si](C#CC(O)(C#CC1=CCC(C(C)(C)C)CC1)C#C[Si](C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H48OSi2/c1-23(2)32(24(3)4,25(5)6)22-20-29(30,19-21-31(10,11)12)18-17-26-13-15-27(16-14-26)28(7,8)9/h13,23-25,27,30H,14-16H2,1-12H3
InChIKeyLAEMSARKRBYJJW-UHFFFAOYSA-N
MW468.87 g/mol
LogP7.60
Rot. Bonds3

About 1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol

1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol (PubChem CID 11282783) has the molecular formula C29H48OSi2 and a molecular weight of 468.87 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol
PubChem CID11282783
Molecular FormulaC29H48OSi2
Molecular Weight468.87 g/mol
Exact Mass468.32
IUPAC Name1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol
SMILESCC(C)[Si](C#CC(O)(C#CC1=CCC(C(C)(C)C)CC1)C#C[Si](C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H48OSi2/c1-23(2)32(24(3)4,25(5)6)22-20-29(30,19-21-31(10,11)12)18-17-26-13-15-27(16-14-26)28(7,8)9/h13,23-25,27,30H,14-16H2,1-12H3
InChIKeyLAEMSARKRBYJJW-UHFFFAOYSA-N
XLogP7.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.87
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol?
The IUPAC name of 1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol (CID 11282783) is 1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol.
What is the SMILES notation for 1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol?
The canonical SMILES for 1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol is CC(C)[Si](C#CC(O)(C#CC1=CCC(C(C)(C)C)CC1)C#C[Si](C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of 1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol?
The InChIKey is LAEMSARKRBYJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48OSi2/c1-23(2)32(24(3)4,25(5)6)22-20-29(30,19-21-31(10,11)12)18-17-26-13-15-27(16-14-26)28(7,8)9/h13,23-25,27,30H,14-16H2,1-12H3.
What are the key properties of 1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol?
1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol has a molecular weight of 468.87 g/mol, XLogP of 7.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol is sourced from PubChem (CID 11282783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).