[tert-butyl(dimethyl)silyl] heptacosanoate

C33H68O2Si — CID 91752633

IUPAC[tert-butyl(dimethyl)silyl] heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H68O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(34)35-36(5,6)33(2,3)4/h7-31H2,1-6H3
InChIKeyZKWBBRPBCNPPOA-UHFFFAOYSA-N
MW524.99 g/mol
LogP12.31
Rot. Bonds26

About [tert-butyl(dimethyl)silyl] heptacosanoate

[tert-butyl(dimethyl)silyl] heptacosanoate (PubChem CID 91752633) has the molecular formula C33H68O2Si and a molecular weight of 524.99 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] heptacosanoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] heptacosanoate
PubChem CID91752633
Molecular FormulaC33H68O2Si
Molecular Weight524.99 g/mol
Exact Mass524.50
IUPAC Name[tert-butyl(dimethyl)silyl] heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H68O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(34)35-36(5,6)33(2,3)4/h7-31H2,1-6H3
InChIKeyZKWBBRPBCNPPOA-UHFFFAOYSA-N
XLogP12.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.99
LogP ≤ 512.31
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'}

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Related Compounds

[tert-butyl(dimethyl)silyl] tetradecanoate
CID 528599
[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
[tert-butyl(dimethyl)silyl] icosa-5,8,11-triynoate
CID 91697197
[tert-butyl(dimethyl)silyl] 2-oxooctanoate
CID 91696537
[tert-butyl(dimethyl)silyl] 5-fluoropentanoate
CID 87739176
trimethylsilyl icosanoate
CID 521648
[tert-butyl(dimethyl)silyl] 5-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 22907893
[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl] tetradecanoate
CID 11015240
[dimethyl(trimethylsilyl)silyl] heptanoate
CID 554818
[hexyl(dimethyl)silyl] octadecanoate
CID 175031118

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] heptacosanoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] heptacosanoate (CID 91752633) is [tert-butyl(dimethyl)silyl] heptacosanoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] heptacosanoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] heptacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] heptacosanoate?
The InChIKey is ZKWBBRPBCNPPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(34)35-36(5,6)33(2,3)4/h7-31H2,1-6H3.
What are the key properties of [tert-butyl(dimethyl)silyl] heptacosanoate?
[tert-butyl(dimethyl)silyl] heptacosanoate has a molecular weight of 524.99 g/mol, XLogP of 12.31, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] heptacosanoate is sourced from PubChem (CID 91752633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).