1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate

C26H42O2Si — CID 25139237

IUPAC1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate
SMILESCCCCC#CC(OC(C)=O)C1=C(C#C[Si](C(C)C)(C(C)C)C(C)C)CCCC1
InChIInChI=1S/C26H42O2Si/c1-9-10-11-12-17-26(28-23(8)27)25-16-14-13-15-24(25)18-19-29(20(2)3,21(4)5)22(6)7/h20-22,26H,9-11,13-16H2,1-8H3
InChIKeyIPAGCFGRWZWVRB-UHFFFAOYSA-N
MW414.71 g/mol
LogP7.20
Rot. Bonds7

About 1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate

1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate (PubChem CID 25139237) has the molecular formula C26H42O2Si and a molecular weight of 414.71 g/mol. Its IUPAC name is 1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate.

Molecular Properties

Compound Name1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate
PubChem CID25139237
Molecular FormulaC26H42O2Si
Molecular Weight414.71 g/mol
Exact Mass414.30
IUPAC Name1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate
SMILESCCCCC#CC(OC(C)=O)C1=C(C#C[Si](C(C)C)(C(C)C)C(C)C)CCCC1
InChIInChI=1S/C26H42O2Si/c1-9-10-11-12-17-26(28-23(8)27)25-16-14-13-15-24(25)18-19-29(20(2)3,21(4)5)22(6)7/h20-22,26H,9-11,13-16H2,1-8H3
InChIKeyIPAGCFGRWZWVRB-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.71
LogP ≤ 57.20
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate?
The IUPAC name of 1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate (CID 25139237) is 1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate.
What is the SMILES notation for 1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate?
The canonical SMILES for 1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate is CCCCC#CC(OC(C)=O)C1=C(C#C[Si](C(C)C)(C(C)C)C(C)C)CCCC1.
What is the InChIKey of 1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate?
The InChIKey is IPAGCFGRWZWVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2Si/c1-9-10-11-12-17-26(28-23(8)27)25-16-14-13-15-24(25)18-19-29(20(2)3,21(4)5)22(6)7/h20-22,26H,9-11,13-16H2,1-8H3.
What are the key properties of 1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate?
1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate has a molecular weight of 414.71 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate is sourced from PubChem (CID 25139237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).