tert-butyl 19-trichlorosilylnonadecanoate

C23H45Cl3O2Si — CID 164896997

IUPACtert-butyl 19-trichlorosilylnonadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C23H45Cl3O2Si/c1-23(2,3)28-22(27)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-29(24,25)26/h4-21H2,1-3H3
InChIKeyUENHLJBZYXTDOA-UHFFFAOYSA-N
MW488.06 g/mol
LogP9.62
Rot. Bonds19

About tert-butyl 19-trichlorosilylnonadecanoate

tert-butyl 19-trichlorosilylnonadecanoate (PubChem CID 164896997) has the molecular formula C23H45Cl3O2Si and a molecular weight of 488.06 g/mol. Its IUPAC name is tert-butyl 19-trichlorosilylnonadecanoate.

Molecular Properties

Compound Nametert-butyl 19-trichlorosilylnonadecanoate
PubChem CID164896997
Molecular FormulaC23H45Cl3O2Si
Molecular Weight488.06 g/mol
Exact Mass486.23
IUPAC Nametert-butyl 19-trichlorosilylnonadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C23H45Cl3O2Si/c1-23(2,3)28-22(27)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-29(24,25)26/h4-21H2,1-3H3
InChIKeyUENHLJBZYXTDOA-UHFFFAOYSA-N
XLogP9.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.06
LogP ≤ 59.62
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': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 12-chlorododecanoate
CID 155893322
methyl 20-trichlorosilylicosanoate
CID 153307616
ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl decanoate;hydrochloride
CID 172828660
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 19-trichlorosilylnonadecanoate?
The IUPAC name of tert-butyl 19-trichlorosilylnonadecanoate (CID 164896997) is tert-butyl 19-trichlorosilylnonadecanoate.
What is the SMILES notation for tert-butyl 19-trichlorosilylnonadecanoate?
The canonical SMILES for tert-butyl 19-trichlorosilylnonadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl.
What is the InChIKey of tert-butyl 19-trichlorosilylnonadecanoate?
The InChIKey is UENHLJBZYXTDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45Cl3O2Si/c1-23(2,3)28-22(27)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-29(24,25)26/h4-21H2,1-3H3.
What are the key properties of tert-butyl 19-trichlorosilylnonadecanoate?
tert-butyl 19-trichlorosilylnonadecanoate has a molecular weight of 488.06 g/mol, XLogP of 9.62, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 19-trichlorosilylnonadecanoate is sourced from PubChem (CID 164896997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).