[tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate

C26H38O2Si — CID 91697196

IUPAC[tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate
SMILESCCCCCC#CCC#CCC#CCC#CCCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H38O2Si/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/h7-10,13,16,19,22-24H2,1-6H3
InChIKeyIETVFEJQTXKQKL-UHFFFAOYSA-N
MW410.67 g/mol
LogP6.47
Rot. Bonds7

About [tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate

[tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate (PubChem CID 91697196) has the molecular formula C26H38O2Si and a molecular weight of 410.67 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate
PubChem CID91697196
Molecular FormulaC26H38O2Si
Molecular Weight410.67 g/mol
Exact Mass410.26
IUPAC Name[tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate
SMILESCCCCCC#CCC#CCC#CCC#CCCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H38O2Si/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/h7-10,13,16,19,22-24H2,1-6H3
InChIKeyIETVFEJQTXKQKL-UHFFFAOYSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 56.47
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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Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate (CID 91697196) is [tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate is CCCCCC#CCC#CCC#CCC#CCCCC(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate?
The InChIKey is IETVFEJQTXKQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2Si/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/h7-10,13,16,19,22-24H2,1-6H3.
What are the key properties of [tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate?
[tert-butyl(dimethyl)silyl] icosa-5,8,11,14-tetraynoate has a molecular weight of 410.67 g/mol, XLogP of 6.47, 7 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-5,8,11,14-tetraynoate is sourced from PubChem (CID 91697196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).