2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol

C21H34O2Si — CID 90436166

IUPAC2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol
SMILESCC(C)[Si](C#Cc1ccc(C(O)C(C)(C)O)cc1)(C(C)C)C(C)C
InChIInChI=1S/C21H34O2Si/c1-15(2)24(16(3)4,17(5)6)14-13-18-9-11-19(12-10-18)20(22)21(7,8)23/h9-12,15-17,20,22-23H,1-8H3
InChIKeyQPWBOSSAWDZENT-UHFFFAOYSA-N
MW346.59 g/mol
LogP5.06
Rot. Bonds5

About 2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol

2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol (PubChem CID 90436166) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol.

Molecular Properties

Compound Name2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol
PubChem CID90436166
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Name2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol
SMILESCC(C)[Si](C#Cc1ccc(C(O)C(C)(C)O)cc1)(C(C)C)C(C)C
InChIInChI=1S/C21H34O2Si/c1-15(2)24(16(3)4,17(5)6)14-13-18-9-11-19(12-10-18)20(22)21(7,8)23/h9-12,15-17,20,22-23H,1-8H3
InChIKeyQPWBOSSAWDZENT-UHFFFAOYSA-N
XLogP5.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol?
The IUPAC name of 2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol (CID 90436166) is 2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol.
What is the SMILES notation for 2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol?
The canonical SMILES for 2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol is CC(C)[Si](C#Cc1ccc(C(O)C(C)(C)O)cc1)(C(C)C)C(C)C.
What is the InChIKey of 2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol?
The InChIKey is QPWBOSSAWDZENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2Si/c1-15(2)24(16(3)4,17(5)6)14-13-18-9-11-19(12-10-18)20(22)21(7,8)23/h9-12,15-17,20,22-23H,1-8H3.
What are the key properties of 2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol?
2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol has a molecular weight of 346.59 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol is sourced from PubChem (CID 90436166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).