3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal

C16H28O3Si — CID 139608803

IUPAC3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal
SMILESCC(=CC=O)C1CC(=O)CCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-12(9-10-17)14-11-13(18)7-8-15(14)19-20(5,6)16(2,3)4/h9-10,14-15H,7-8,11H2,1-6H3
InChIKeyQPXVBOGKAUGLJC-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.89
Rot. Bonds4

About 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal

3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal (PubChem CID 139608803) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal.

Molecular Properties

Compound Name3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal
PubChem CID139608803
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal
SMILESCC(=CC=O)C1CC(=O)CCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-12(9-10-17)14-11-13(18)7-8-15(14)19-20(5,6)16(2,3)4/h9-10,14-15H,7-8,11H2,1-6H3
InChIKeyQPXVBOGKAUGLJC-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.89
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

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one
CID 86593511
(4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 10891740
(Z,1S)-1-cyclohexyl-1-triethylsilyloxypent-3-en-2-one
CID 134854811
cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 134939454
(4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]cyclohex-2-en-1-one
CID 135039907
(4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one
CID 10946787
(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde
CID 89472489
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 140847787
(5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 173739593
(4AS,5S)-5-{[Tert-butyl(dimethyl)silyl]oxy}-4A-methyl-4,4A,5,6,7,8-hexahydro-2(3H)-naphthalenone
CID 10803778
(7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1,4,5,6,7,7a-hexahydroinden-2-one
CID 10869233
5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-4,5,7,7a-tetrahydro-1H-inden-2-one
CID 10902496

Frequently Asked Questions

What is the IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal?
The IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal (CID 139608803) is 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal.
What is the SMILES notation for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal?
The canonical SMILES for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal is CC(=CC=O)C1CC(=O)CCC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal?
The InChIKey is QPXVBOGKAUGLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-12(9-10-17)14-11-13(18)7-8-15(14)19-20(5,6)16(2,3)4/h9-10,14-15H,7-8,11H2,1-6H3.
What are the key properties of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal?
3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal has a molecular weight of 296.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal is sourced from PubChem (CID 139608803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).