[tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate

C26H42O2Si — CID 91697197

IUPAC[tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate
SMILESCCCCCCCCC#CCC#CCC#CCCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H42O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)28-29(5,6)26(2,3)4/h7-13,16,19,22-24H2,1-6H3
InChIKeyWAMCMIGIWYPYNO-UHFFFAOYSA-N
MW414.71 g/mol
LogP7.25
Rot. Bonds10

About [tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate

[tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate (PubChem CID 91697197) has the molecular formula C26H42O2Si and a molecular weight of 414.71 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate
PubChem CID91697197
Molecular FormulaC26H42O2Si
Molecular Weight414.71 g/mol
Exact Mass414.30
IUPAC Name[tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate
SMILESCCCCCCCCC#CCC#CCC#CCCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H42O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)28-29(5,6)26(2,3)4/h7-13,16,19,22-24H2,1-6H3
InChIKeyWAMCMIGIWYPYNO-UHFFFAOYSA-N
XLogP7.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.71
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[tert-butyl(dimethyl)silyl] tetradecanoate
CID 528599
[tert-butyl(dimethyl)silyl] heptacosanoate
CID 91752633
[tert-butyl(dimethyl)silyl] (E)-octadec-11-enoate
CID 91743170
bis[tert-butyl(dimethyl)silyl] hexanedioate
CID 528567
[tert-butyl(dimethyl)silyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 91697184
trimethylsilyl tricosa-10,12-diynoate
CID 91696389
octadeca-4,7-diynoic acid
CID 5312649
icosa-5,11,14-triynoic acid
CID 3082413
tert-butyl-[(11R)-henicosa-6,9-diyn-11-yl]oxy-dimethylsilane
CID 71377830
ethyl undec-5-ynoate
CID 135056494
methyl octadec-9-ynoate
CID 534587
octadeca-9,12-diynoic acid
CID 1931

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate (CID 91697197) is [tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate is CCCCCCCCC#CCC#CCC#CCCCC(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate?
The InChIKey is WAMCMIGIWYPYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)28-29(5,6)26(2,3)4/h7-13,16,19,22-24H2,1-6H3.
What are the key properties of [tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate?
[tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate has a molecular weight of 414.71 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate is sourced from PubChem (CID 91697197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).