ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane

C19H29ClO2Si — CID 142722109

IUPACditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane
SMILESCC(C)(C)[Si](O)(Oc1ccccc1C#CCCCCl)C(C)(C)C
InChIInChI=1S/C19H29ClO2Si/c1-18(2,3)23(21,19(4,5)6)22-17-14-10-9-13-16(17)12-8-7-11-15-20/h9-10,13-14,21H,7,11,15H2,1-6H3
InChIKeyAHNNUKDVFOVRHE-UHFFFAOYSA-N
MW352.98 g/mol
LogP5.47
Rot. Bonds4

About ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane

ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane (PubChem CID 142722109) has the molecular formula C19H29ClO2Si and a molecular weight of 352.98 g/mol. Its IUPAC name is ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane.

Molecular Properties

Compound Nameditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane
PubChem CID142722109
Molecular FormulaC19H29ClO2Si
Molecular Weight352.98 g/mol
Exact Mass352.16
IUPAC Nameditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane
SMILESCC(C)(C)[Si](O)(Oc1ccccc1C#CCCCCl)C(C)(C)C
InChIInChI=1S/C19H29ClO2Si/c1-18(2,3)23(21,19(4,5)6)22-17-14-10-9-13-16(17)12-8-7-11-15-20/h9-10,13-14,21H,7,11,15H2,1-6H3
InChIKeyAHNNUKDVFOVRHE-UHFFFAOYSA-N
XLogP5.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.98
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane?
The IUPAC name of ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane (CID 142722109) is ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane.
What is the SMILES notation for ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane?
The canonical SMILES for ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane is CC(C)(C)[Si](O)(Oc1ccccc1C#CCCCCl)C(C)(C)C.
What is the InChIKey of ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane?
The InChIKey is AHNNUKDVFOVRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO2Si/c1-18(2,3)23(21,19(4,5)6)22-17-14-10-9-13-16(17)12-8-7-11-15-20/h9-10,13-14,21H,7,11,15H2,1-6H3.
What are the key properties of ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane?
ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane has a molecular weight of 352.98 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane is sourced from PubChem (CID 142722109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).