12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate

C27H52O3Si — CID 174059909

IUPAC12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCC=CCC(CCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O3Si/c1-8-10-11-19-22-25(30-31(6,7)27(3,4)5)23-20-17-15-13-12-14-16-18-21-24-29-26(28)9-2/h9,17,20,25H,2,8,10-16,18-19,21-24H2,1,3-7H3
InChIKeyCYOXPNXVZMSXDO-UHFFFAOYSA-N
MW452.80 g/mol
LogP8.75
Rot. Bonds19

About 12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate

12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate (PubChem CID 174059909) has the molecular formula C27H52O3Si and a molecular weight of 452.80 g/mol. Its IUPAC name is 12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate.

Molecular Properties

Compound Name12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate
PubChem CID174059909
Molecular FormulaC27H52O3Si
Molecular Weight452.80 g/mol
Exact Mass452.37
IUPAC Name12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCC=CCC(CCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O3Si/c1-8-10-11-19-22-25(30-31(6,7)27(3,4)5)23-20-17-15-13-12-14-16-18-21-24-29-26(28)9-2/h9,17,20,25H,2,8,10-16,18-19,21-24H2,1,3-7H3
InChIKeyCYOXPNXVZMSXDO-UHFFFAOYSA-N
XLogP8.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.80
LogP ≤ 58.75
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate?
The IUPAC name of 12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate (CID 174059909) is 12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate.
What is the SMILES notation for 12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate?
The canonical SMILES for 12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate is C=CC(=O)OCCCCCCCCC=CCC(CCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate?
The InChIKey is CYOXPNXVZMSXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O3Si/c1-8-10-11-19-22-25(30-31(6,7)27(3,4)5)23-20-17-15-13-12-14-16-18-21-24-29-26(28)9-2/h9,17,20,25H,2,8,10-16,18-19,21-24H2,1,3-7H3.
What are the key properties of 12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate?
12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate has a molecular weight of 452.80 g/mol, XLogP of 8.75, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl prop-2-enoate is sourced from PubChem (CID 174059909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).