(2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal

C18H34O3Si — CID 11416156

IUPAC(2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)C/C=C/C=C/C=O
InChIInChI=1S/C18H34O3Si/c1-8-17(21-22(6,7)18(3,4)5)15(2)16(20)13-11-9-10-12-14-19/h9-12,14-17,20H,8,13H2,1-7H3/b11-9+,12-10+/t15-,16+,17-/m0/s1
InChIKeyVBOILXDEWZJUEU-HZDGNHARSA-N
MW326.55 g/mol
LogP4.49
Rot. Bonds9

About (2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal

(2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal (PubChem CID 11416156) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal.

Molecular Properties

Compound Name(2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal
PubChem CID11416156
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)C/C=C/C=C/C=O
InChIInChI=1S/C18H34O3Si/c1-8-17(21-22(6,7)18(3,4)5)15(2)16(20)13-11-9-10-12-14-19/h9-12,14-17,20H,8,13H2,1-7H3/b11-9+,12-10+/t15-,16+,17-/m0/s1
InChIKeyVBOILXDEWZJUEU-HZDGNHARSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-14,16-dimethyloctadeca-2,4,6,8,10,12-hexaenal
CID 10993704
(2E,4E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal
CID 15467057
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienal
CID 24886641
(2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal
CID 134970409
(2E,4R,5S,6S,8E)-2,4,6,8-tetramethyl-5-triethylsilyloxyundeca-2,8,10-trienal
CID 135015019
(3E,5E,7S,8S,9R,10S,11R)-10,12-bis((tert-butyldimethylsilyl)oxy)-8-hydroxy-7,9,11-trimethyldodeca-3,5-dien-2-one
CID 145997846
(2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal
CID 170547678
(2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal
CID 170547680
(2E,4E,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal
CID 174201679
5-[Tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienal
CID 175929660
7-[Tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal
CID 175929662
(E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal
CID 10905601

Frequently Asked Questions

What is the IUPAC name of (2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal?
The IUPAC name of (2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal (CID 11416156) is (2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal.
What is the SMILES notation for (2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal?
The canonical SMILES for (2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)C/C=C/C=C/C=O.
What is the InChIKey of (2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal?
The InChIKey is VBOILXDEWZJUEU-HZDGNHARSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-8-17(21-22(6,7)18(3,4)5)15(2)16(20)13-11-9-10-12-14-19/h9-12,14-17,20H,8,13H2,1-7H3/b11-9+,12-10+/t15-,16+,17-/m0/s1.
What are the key properties of (2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal?
(2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal has a molecular weight of 326.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal is sourced from PubChem (CID 11416156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).