(2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal

C20H36O2Si — CID 170547680

IUPAC(2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal
SMILESC/C=C/C=C/C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=O
InChIInChI=1S/C20H36O2Si/c1-9-10-11-12-14-17(2)19(18(3)15-13-16-21)22-23(7,8)20(4,5)6/h9-13,15-19H,14H2,1-8H3/b10-9+,12-11+,15-13+/t17-,18+,19+/m1/s1
InChIKeyVBVIAKCVMVHQPM-LQLWUCOCSA-N
MW336.59 g/mol
LogP5.93
Rot. Bonds9

About (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal

(2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal (PubChem CID 170547680) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal.

Molecular Properties

Compound Name(2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal
PubChem CID170547680
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal
SMILESC/C=C/C=C/C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=O
InChIInChI=1S/C20H36O2Si/c1-9-10-11-12-14-17(2)19(18(3)15-13-16-21)22-23(7,8)20(4,5)6/h9-13,15-19H,14H2,1-8H3/b10-9+,12-11+,15-13+/t17-,18+,19+/m1/s1
InChIKeyVBVIAKCVMVHQPM-LQLWUCOCSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.93
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal?
The IUPAC name of (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal (CID 170547680) is (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal.
What is the SMILES notation for (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal?
The canonical SMILES for (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal is C/C=C/C=C/C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=O.
What is the InChIKey of (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal?
The InChIKey is VBVIAKCVMVHQPM-LQLWUCOCSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-9-10-11-12-14-17(2)19(18(3)15-13-16-21)22-23(7,8)20(4,5)6/h9-13,15-19H,14H2,1-8H3/b10-9+,12-11+,15-13+/t17-,18+,19+/m1/s1.
What are the key properties of (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal?
(2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal has a molecular weight of 336.59 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal is sourced from PubChem (CID 170547680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).