(E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal

C27H56O3Si2 — CID 10648584

IUPAC(E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal
SMILESCCCCC[C@H](C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O3Si2/c1-15-16-17-18-23(29-31(11,12)25(3,4)5)20-19-22(2)24(27(9,10)21-28)30-32(13,14)26(6,7)8/h19,21,23-24H,15-18,20H2,1-14H3/b22-19+/t23-,24-/m1/s1
InChIKeyQYKXOTCGGSEYTQ-OGDAOFCMSA-N
MW484.91 g/mol
LogP8.91
Rot. Bonds13

About (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal

(E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal (PubChem CID 10648584) has the molecular formula C27H56O3Si2 and a molecular weight of 484.91 g/mol. Its IUPAC name is (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal.

Molecular Properties

Compound Name(E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal
PubChem CID10648584
Molecular FormulaC27H56O3Si2
Molecular Weight484.91 g/mol
Exact Mass484.38
IUPAC Name(E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal
SMILESCCCCC[C@H](C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O3Si2/c1-15-16-17-18-23(29-31(11,12)25(3,4)5)20-19-22(2)24(27(9,10)21-28)30-32(13,14)26(6,7)8/h19,21,23-24H,15-18,20H2,1-14H3/b22-19+/t23-,24-/m1/s1
InChIKeyQYKXOTCGGSEYTQ-OGDAOFCMSA-N
XLogP8.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.91
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal?
The IUPAC name of (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal (CID 10648584) is (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal.
What is the SMILES notation for (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal?
The canonical SMILES for (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal is CCCCC[C@H](C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal?
The InChIKey is QYKXOTCGGSEYTQ-OGDAOFCMSA-N. The full InChI is InChI=1S/C27H56O3Si2/c1-15-16-17-18-23(29-31(11,12)25(3,4)5)20-19-22(2)24(27(9,10)21-28)30-32(13,14)26(6,7)8/h19,21,23-24H,15-18,20H2,1-14H3/b22-19+/t23-,24-/m1/s1.
What are the key properties of (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal?
(E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal has a molecular weight of 484.91 g/mol, XLogP of 8.91, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enal is sourced from PubChem (CID 10648584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).