[(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate

C30H46O2Si — CID 164621609

IUPAC[(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate
SMILESCCCCCCCCC[C@H](C#CC#C[Si](C(C)C)(C(C)C)C(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C30H46O2Si/c1-8-9-10-11-12-13-17-22-29(32-30(31)28-20-15-14-16-21-28)23-18-19-24-33(25(2)3,26(4)5)27(6)7/h14-16,20-21,25-27,29H,8-13,17,22H2,1-7H3/t29-/m1/s1
InChIKeyBZMSBSXRFDOBQT-GDLZYMKVSA-N
MW466.78 g/mol
LogP8.58
Rot. Bonds13

About [(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate

[(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate (PubChem CID 164621609) has the molecular formula C30H46O2Si and a molecular weight of 466.78 g/mol. Its IUPAC name is [(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate.

Molecular Properties

Compound Name[(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate
PubChem CID164621609
Molecular FormulaC30H46O2Si
Molecular Weight466.78 g/mol
Exact Mass466.33
IUPAC Name[(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate
SMILESCCCCCCCCC[C@H](C#CC#C[Si](C(C)C)(C(C)C)C(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C30H46O2Si/c1-8-9-10-11-12-13-17-22-29(32-30(31)28-20-15-14-16-21-28)23-18-19-24-33(25(2)3,26(4)5)27(6)7/h14-16,20-21,25-27,29H,8-13,17,22H2,1-7H3/t29-/m1/s1
InChIKeyBZMSBSXRFDOBQT-GDLZYMKVSA-N
XLogP8.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 58.58
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 [(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate?
The IUPAC name of [(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate (CID 164621609) is [(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate.
What is the SMILES notation for [(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate?
The canonical SMILES for [(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate is CCCCCCCCC[C@H](C#CC#C[Si](C(C)C)(C(C)C)C(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate?
The InChIKey is BZMSBSXRFDOBQT-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H46O2Si/c1-8-9-10-11-12-13-17-22-29(32-30(31)28-20-15-14-16-21-28)23-18-19-24-33(25(2)3,26(4)5)27(6)7/h14-16,20-21,25-27,29H,8-13,17,22H2,1-7H3/t29-/m1/s1.
What are the key properties of [(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate?
[(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate has a molecular weight of 466.78 g/mol, XLogP of 8.58, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-1-tri(propan-2-yl)silyltetradeca-1,3-diyn-5-yl] benzoate is sourced from PubChem (CID 164621609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).