4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol

C15H18O2Si — CID 71399348

IUPAC4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol
SMILESCC(O)C#C[Si](C)(C#CC(C)O)c1ccccc1
InChIInChI=1S/C15H18O2Si/c1-13(16)9-11-18(3,12-10-14(2)17)15-7-5-4-6-8-15/h4-8,13-14,16-17H,1-3H3
InChIKeyDDNNSDPURGGXNV-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.82
Rot. Bonds1

About 4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol

4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol (PubChem CID 71399348) has the molecular formula C15H18O2Si and a molecular weight of 258.39 g/mol. Its IUPAC name is 4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol
PubChem CID71399348
Molecular FormulaC15H18O2Si
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol
SMILESCC(O)C#C[Si](C)(C#CC(C)O)c1ccccc1
InChIInChI=1S/C15H18O2Si/c1-13(16)9-11-18(3,12-10-14(2)17)15-7-5-4-6-8-15/h4-8,13-14,16-17H,1-3H3
InChIKeyDDNNSDPURGGXNV-UHFFFAOYSA-N
XLogP0.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.82
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 4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol?
The IUPAC name of 4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol (CID 71399348) is 4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol.
What is the SMILES notation for 4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol?
The canonical SMILES for 4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol is CC(O)C#C[Si](C)(C#CC(C)O)c1ccccc1.
What is the InChIKey of 4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol?
The InChIKey is DDNNSDPURGGXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2Si/c1-13(16)9-11-18(3,12-10-14(2)17)15-7-5-4-6-8-15/h4-8,13-14,16-17H,1-3H3.
What are the key properties of 4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol?
4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol has a molecular weight of 258.39 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybut-1-ynyl-methyl-phenylsilyl)but-3-yn-2-ol is sourced from PubChem (CID 71399348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).