[tert-butyl(diphenyl)silyl] pent-4-ynoate

C21H24O2Si — CID 101226817

IUPAC[tert-butyl(diphenyl)silyl] pent-4-ynoate
SMILESC#CCCC(=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H24O2Si/c1-5-6-17-20(22)23-24(21(2,3)4,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h1,7-16H,6,17H2,2-4H3
InChIKeyVKZKDCYCCIEPGA-UHFFFAOYSA-N
MW336.51 g/mol
LogP3.50
Rot. Bonds5

About [tert-butyl(diphenyl)silyl] pent-4-ynoate

[tert-butyl(diphenyl)silyl] pent-4-ynoate (PubChem CID 101226817) has the molecular formula C21H24O2Si and a molecular weight of 336.51 g/mol. Its IUPAC name is [tert-butyl(diphenyl)silyl] pent-4-ynoate.

Molecular Properties

Compound Name[tert-butyl(diphenyl)silyl] pent-4-ynoate
PubChem CID101226817
Molecular FormulaC21H24O2Si
Molecular Weight336.51 g/mol
Exact Mass336.15
IUPAC Name[tert-butyl(diphenyl)silyl] pent-4-ynoate
SMILESC#CCCC(=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H24O2Si/c1-5-6-17-20(22)23-24(21(2,3)4,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h1,7-16H,6,17H2,2-4H3
InChIKeyVKZKDCYCCIEPGA-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
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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Related Compounds

[tert-butyl(diphenyl)silyl] butanoate
CID 91802630
bis[tert-butyl(diphenyl)silyl] 2-hydroxybutanedioate
CID 139812746
[tert-butyl(diphenyl)silyl] 2,2-dimethylpropanoate
CID 22445131
tert-butyl-but-3-ynoxy-diphenylsilane;but-3-yn-1-ol
CID 160529353
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
(Z)-4-[tert-butyl(diphenyl)silyl]oxy-4-oxobut-2-enoic acid
CID 162310940
2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid
CID 70442473
methyl 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynoate
CID 10926656
methyl (E)-5-[tert-butyl(diphenyl)silyl]oxypent-4-enoate
CID 15527217
tert-butyl-[(2S)-pent-4-yn-2-yl]oxy-diphenylsilane
CID 59466777
6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one
CID 10644927
(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 174721555

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(diphenyl)silyl] pent-4-ynoate?
The IUPAC name of [tert-butyl(diphenyl)silyl] pent-4-ynoate (CID 101226817) is [tert-butyl(diphenyl)silyl] pent-4-ynoate.
What is the SMILES notation for [tert-butyl(diphenyl)silyl] pent-4-ynoate?
The canonical SMILES for [tert-butyl(diphenyl)silyl] pent-4-ynoate is C#CCCC(=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [tert-butyl(diphenyl)silyl] pent-4-ynoate?
The InChIKey is VKZKDCYCCIEPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2Si/c1-5-6-17-20(22)23-24(21(2,3)4,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h1,7-16H,6,17H2,2-4H3.
What are the key properties of [tert-butyl(diphenyl)silyl] pent-4-ynoate?
[tert-butyl(diphenyl)silyl] pent-4-ynoate has a molecular weight of 336.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(diphenyl)silyl] pent-4-ynoate is sourced from PubChem (CID 101226817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).