(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal

C21H38O2Si — CID 21242341

IUPAC(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si/c1-17(2)20(23-24(8,9)21(5,6)7)14-13-18(3)11-10-12-19(4)15-16-22/h11,15-16,20H,1,10,12-14H2,2-9H3/b18-11+,19-15+
InChIKeyPWSADNPFJBJVSF-CFBAGHHKSA-N
MW350.62 g/mol
LogP6.60
Rot. Bonds10

About (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal

(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal (PubChem CID 21242341) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal.

Molecular Properties

Compound Name(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal
PubChem CID21242341
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si/c1-17(2)20(23-24(8,9)21(5,6)7)14-13-18(3)11-10-12-19(4)15-16-22/h11,15-16,20H,1,10,12-14H2,2-9H3/b18-11+,19-15+
InChIKeyPWSADNPFJBJVSF-CFBAGHHKSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal?
The IUPAC name of (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal (CID 21242341) is (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal.
What is the SMILES notation for (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal?
The canonical SMILES for (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal is C=C(C)C(CC/C(C)=C/CC/C(C)=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal?
The InChIKey is PWSADNPFJBJVSF-CFBAGHHKSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-17(2)20(23-24(8,9)21(5,6)7)14-13-18(3)11-10-12-19(4)15-16-22/h11,15-16,20H,1,10,12-14H2,2-9H3/b18-11+,19-15+.
What are the key properties of (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal?
(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal has a molecular weight of 350.62 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal is sourced from PubChem (CID 21242341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).