(2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal

C18H32O2Si — CID 11370282

IUPAC(2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C/C=O
InChIInChI=1S/C18H32O2Si/c1-8-17(20-21(6,7)18(3,4)5)16(2)14-12-10-9-11-13-15-19/h9-17H,8H2,1-7H3/b10-9+,13-11+,14-12+/t16-,17-/m0/s1
InChIKeyUEHAKIBTCIKFBH-TZCQWKICSA-N
MW308.54 g/mol
LogP5.29
Rot. Bonds8

About (2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal

(2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal (PubChem CID 11370282) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal
PubChem CID11370282
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C/C=O
InChIInChI=1S/C18H32O2Si/c1-8-17(20-21(6,7)18(3,4)5)16(2)14-12-10-9-11-13-15-19/h9-17H,8H2,1-7H3/b10-9+,13-11+,14-12+/t16-,17-/m0/s1
InChIKeyUEHAKIBTCIKFBH-TZCQWKICSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.29
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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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
(Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enal
CID 11206942
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enal
CID 11380224
(2E,4R,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylocta-2,6-dienal
CID 11572961
(2E,4E,9R)-9-[tert-butyl(dimethyl)silyl]oxydeca-2,4-dienal
CID 11732584
tert-butyl-[(3R,4S,5Z)-2,4-dimethylocta-5,7-dien-3-yl]oxy-dimethylsilane
CID 12148323
tert-butyl-[(3R,4S,5E)-2,4-dimethylocta-5,7-dien-3-yl]oxy-dimethylsilane
CID 12148324
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-2-enal
CID 14808077
(E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal
CID 16732549
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienal
CID 24886641
(2E,4S,5S,7E,10E)-11-iodo-4,8,10-trimethyl-5-trimethylsilyloxyundeca-2,7,10-trienal
CID 49837205
(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-2-enal
CID 71499523

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal?
The IUPAC name of (2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal (CID 11370282) is (2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal 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,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal?
The InChIKey is UEHAKIBTCIKFBH-TZCQWKICSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-8-17(20-21(6,7)18(3,4)5)16(2)14-12-10-9-11-13-15-19/h9-17H,8H2,1-7H3/b10-9+,13-11+,14-12+/t16-,17-/m0/s1.
What are the key properties of (2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal?
(2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal has a molecular weight of 308.54 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal is sourced from PubChem (CID 11370282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).