18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate

C30H60O3Si — CID 162391428

IUPAC18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate
SMILESCCCCCCC(CC=CCCCCCCCCO[Si](C)(C)C(C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C30H60O3Si/c1-8-10-12-21-24-28(33-29(31)26-20-11-9-2)25-22-18-16-14-13-15-17-19-23-27-32-34(6,7)30(3,4)5/h18,22,28H,8-17,19-21,23-27H2,1-7H3
InChIKeyUCPRBWPZBTZICB-UHFFFAOYSA-N
MW496.89 g/mol
LogP10.15
Rot. Bonds22

About 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate

18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate (PubChem CID 162391428) has the molecular formula C30H60O3Si and a molecular weight of 496.89 g/mol. Its IUPAC name is 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate.

Molecular Properties

Compound Name18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate
PubChem CID162391428
Molecular FormulaC30H60O3Si
Molecular Weight496.89 g/mol
Exact Mass496.43
IUPAC Name18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate
SMILESCCCCCCC(CC=CCCCCCCCCO[Si](C)(C)C(C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C30H60O3Si/c1-8-10-12-21-24-28(33-29(31)26-20-11-9-2)25-22-18-16-14-13-15-17-19-23-27-32-34(6,7)30(3,4)5/h18,22,28H,8-17,19-21,23-27H2,1-7H3
InChIKeyUCPRBWPZBTZICB-UHFFFAOYSA-N
XLogP10.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.89
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate?
The IUPAC name of 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate (CID 162391428) is 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate.
What is the SMILES notation for 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate?
The canonical SMILES for 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate is CCCCCCC(CC=CCCCCCCCCO[Si](C)(C)C(C)(C)C)OC(=O)CCCCC.
What is the InChIKey of 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate?
The InChIKey is UCPRBWPZBTZICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O3Si/c1-8-10-12-21-24-28(33-29(31)26-20-11-9-2)25-22-18-16-14-13-15-17-19-23-27-32-34(6,7)30(3,4)5/h18,22,28H,8-17,19-21,23-27H2,1-7H3.
What are the key properties of 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate?
18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate has a molecular weight of 496.89 g/mol, XLogP of 10.15, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl hexanoate is sourced from PubChem (CID 162391428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).