(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal

C12H22O3Si — CID 102368687

IUPAC(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C=O
InChIInChI=1S/C12H22O3Si/c1-10(11(14)8-7-9-13)15-16(5,6)12(2,3)4/h7-10H,1-6H3/b8-7+/t10-/m0/s1
InChIKeyNBVJHRJCYWBIOC-JARNTUPDSA-N
MW242.39 g/mol
LogP2.72
Rot. Bonds5

About (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal

(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal (PubChem CID 102368687) has the molecular formula C12H22O3Si and a molecular weight of 242.39 g/mol. Its IUPAC name is (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal.

Molecular Properties

Compound Name(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal
PubChem CID102368687
Molecular FormulaC12H22O3Si
Molecular Weight242.39 g/mol
Exact Mass242.13
IUPAC Name(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C=O
InChIInChI=1S/C12H22O3Si/c1-10(11(14)8-7-9-13)15-16(5,6)12(2,3)4/h7-10H,1-6H3/b8-7+/t10-/m0/s1
InChIKeyNBVJHRJCYWBIOC-JARNTUPDSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
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'}

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Related Compounds

(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enal
CID 11600961
(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-2-enal
CID 10901261
(Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enal
CID 11206942
(Z)-2-[tert-butyl(dimethyl)silyl]oxyhept-2-enal
CID 11218732
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enal
CID 11380224
(2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal
CID 53494078
(6S,3E)-6-(Triethylsilyloxy)-3,7-octadien-2-one
CID 56946991
(z)-2-(Triethylsiloxy)hepta-2,6-dienal
CID 122383003
(z)-2-(t-Butyldimethylsiloxy)hepta-2,6-dienal
CID 135391333
(z)-2-(Diethylisopropylsiloxy)hepta-2,6-dienal
CID 135391351
(z)-2-(Triisopropylsiloxy)hepta-2,6-dienal
CID 135391399
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-en-6-ynal
CID 138967824

Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal?
The IUPAC name of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal (CID 102368687) is (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal.
What is the SMILES notation for (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal?
The canonical SMILES for (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal is C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C=O.
What is the InChIKey of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal?
The InChIKey is NBVJHRJCYWBIOC-JARNTUPDSA-N. The full InChI is InChI=1S/C12H22O3Si/c1-10(11(14)8-7-9-13)15-16(5,6)12(2,3)4/h7-10H,1-6H3/b8-7+/t10-/m0/s1.
What are the key properties of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal?
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal has a molecular weight of 242.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enal is sourced from PubChem (CID 102368687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).