(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal

C14H28O2Si — CID 134838803

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C=O
InChIInChI=1S/C14H28O2Si/c1-9-10-12(14(5,6)11-15)16-17(7,8)13(2,3)4/h9,11-12H,1,10H2,2-8H3/t12-/m0/s1
InChIKeyFZRJSOCXCGLGFL-LBPRGKRZSA-N
MW256.46 g/mol
LogP4.18
Rot. Bonds6

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal (PubChem CID 134838803) has the molecular formula C14H28O2Si and a molecular weight of 256.46 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal
PubChem CID134838803
Molecular FormulaC14H28O2Si
Molecular Weight256.46 g/mol
Exact Mass256.19
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C=O
InChIInChI=1S/C14H28O2Si/c1-9-10-12(14(5,6)11-15)16-17(7,8)13(2,3)4/h9,11-12H,1,10H2,2-8H3/t12-/m0/s1
InChIKeyFZRJSOCXCGLGFL-LBPRGKRZSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 54.18
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-5-enal
CID 88194273
(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal
CID 101902361
(3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enal
CID 121013455
(3S)-3-methyl-3-trimethylsilyloxyhex-5-enal
CID 101526189
(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enal
CID 101799051
(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-enal
CID 102111757
1-[1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]cyclopropyl]ethanone
CID 134870674
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-methylpent-4-enal
CID 134931030
(2R,3R)-3-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxypent-4-enal
CID 134992612
(2S,3R)-2-methyl-3-triethylsilyloxyhex-5-enal
CID 135041296
(2R,3R,4R)-2,4-dimethyl-3-triethylsilyloxyhex-5-enal
CID 138979488
3-Methyl-3-trimethylsilyloxyhex-5-enal
CID 154722335

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal (CID 134838803) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal is C=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C=O.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal?
The InChIKey is FZRJSOCXCGLGFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28O2Si/c1-9-10-12(14(5,6)11-15)16-17(7,8)13(2,3)4/h9,11-12H,1,10H2,2-8H3/t12-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal has a molecular weight of 256.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-5-enal is sourced from PubChem (CID 134838803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).