(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal

C18H34O2Si — CID 138970956

IUPAC(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C(C)=C/C=O
InChIInChI=1S/C18H34O2Si/c1-10-17(20-21(8,9)18(5,6)7)16(4)13-15(3)14(2)11-12-19/h11-13,16-17H,10H2,1-9H3/b14-11+,15-13+/t16-,17+/m1/s1
InChIKeyUEFWITIBCWOKMJ-LHEQYPAXSA-N
MW310.55 g/mol
LogP5.51
Rot. Bonds7

About (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal

(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal (PubChem CID 138970956) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal.

Molecular Properties

Compound Name(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal
PubChem CID138970956
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C(C)=C/C=O
InChIInChI=1S/C18H34O2Si/c1-10-17(20-21(8,9)18(5,6)7)16(4)13-15(3)14(2)11-12-19/h11-13,16-17H,10H2,1-9H3/b14-11+,15-13+/t16-,17+/m1/s1
InChIKeyUEFWITIBCWOKMJ-LHEQYPAXSA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.51
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,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal?
The IUPAC name of (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal (CID 138970956) is (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal.
What is the SMILES notation for (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal?
The canonical SMILES for (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C(C)=C/C=O.
What is the InChIKey of (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal?
The InChIKey is UEFWITIBCWOKMJ-LHEQYPAXSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-10-17(20-21(8,9)18(5,6)7)16(4)13-15(3)14(2)11-12-19/h11-13,16-17H,10H2,1-9H3/b14-11+,15-13+/t16-,17+/m1/s1.
What are the key properties of (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal?
(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal has a molecular weight of 310.55 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dienal is sourced from PubChem (CID 138970956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).