(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal

C14H28O2Si — CID 134967433

IUPAC(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal
SMILESC/C=C/[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/h9-12H,1-8H3/b10-9+/t12-/m0/s1
InChIKeyBBQYNVDSZRWCPS-VMPCVLLUSA-N
MW256.46 g/mol
LogP4.18
Rot. Bonds5

About (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal

(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal (PubChem CID 134967433) has the molecular formula C14H28O2Si and a molecular weight of 256.46 g/mol. Its IUPAC name is (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal.

Molecular Properties

Compound Name(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal
PubChem CID134967433
Molecular FormulaC14H28O2Si
Molecular Weight256.46 g/mol
Exact Mass256.19
IUPAC Name(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal
SMILESC/C=C/[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/h9-12H,1-8H3/b10-9+/t12-/m0/s1
InChIKeyBBQYNVDSZRWCPS-VMPCVLLUSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal?
The IUPAC name of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal (CID 134967433) is (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal.
What is the SMILES notation for (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal?
The canonical SMILES for (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal is C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C=O.
What is the InChIKey of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal?
The InChIKey is BBQYNVDSZRWCPS-VMPCVLLUSA-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/h9-12H,1-8H3/b10-9+/t12-/m0/s1.
What are the key properties of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal?
(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal has a molecular weight of 256.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhex-4-enal is sourced from PubChem (CID 134967433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).