[2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate

C18H27NO2Si — CID 171692295

IUPAC[2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate
SMILESCC(=O)Oc1cccnc1C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C18H27NO2Si/c1-13(2)22(14(3)4,15(5)6)12-10-17-18(21-16(7)20)9-8-11-19-17/h8-9,11,13-15H,1-7H3
InChIKeyCBXAPKHVLUJMIM-UHFFFAOYSA-N
MW317.50 g/mol
LogP4.58
Rot. Bonds4

About [2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate

[2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate (PubChem CID 171692295) has the molecular formula C18H27NO2Si and a molecular weight of 317.50 g/mol. Its IUPAC name is [2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate
PubChem CID171692295
Molecular FormulaC18H27NO2Si
Molecular Weight317.50 g/mol
Exact Mass317.18
IUPAC Name[2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate
SMILESCC(=O)Oc1cccnc1C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C18H27NO2Si/c1-13(2)22(14(3)4,15(5)6)12-10-17-18(21-16(7)20)9-8-11-19-17/h8-9,11,13-15H,1-7H3
InChIKeyCBXAPKHVLUJMIM-UHFFFAOYSA-N
XLogP4.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate?
The IUPAC name of [2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate (CID 171692295) is [2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate.
What is the SMILES notation for [2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate?
The canonical SMILES for [2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate is CC(=O)Oc1cccnc1C#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate?
The InChIKey is CBXAPKHVLUJMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2Si/c1-13(2)22(14(3)4,15(5)6)12-10-17-18(21-16(7)20)9-8-11-19-17/h8-9,11,13-15H,1-7H3.
What are the key properties of [2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate?
[2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate has a molecular weight of 317.50 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate is sourced from PubChem (CID 171692295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).