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

C13H26O2Si — CID 10955754

IUPAC(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C=O
InChIInChI=1S/C13H26O2Si/c1-8-9-12(11(2)10-14)15-16(6,7)13(3,4)5/h8-12H,1-7H3/b9-8+/t11?,12-/m1/s1
InChIKeyLUBPFZJEHFLUEW-FYODLMAKSA-N
MW242.44 g/mol
LogP3.79
Rot. Bonds5

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

(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal (PubChem CID 10955754) has the molecular formula C13H26O2Si and a molecular weight of 242.44 g/mol. Its IUPAC name is (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal.

Molecular Properties

Compound Name(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal
PubChem CID10955754
Molecular FormulaC13H26O2Si
Molecular Weight242.44 g/mol
Exact Mass242.17
IUPAC Name(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C=O
InChIInChI=1S/C13H26O2Si/c1-8-9-12(11(2)10-14)15-16(6,7)13(3,4)5/h8-12H,1-7H3/b9-8+/t11?,12-/m1/s1
InChIKeyLUBPFZJEHFLUEW-FYODLMAKSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.44
LogP ≤ 53.79
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,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal?
The IUPAC name of (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal (CID 10955754) is (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal.
What is the SMILES notation for (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal?
The canonical SMILES for (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal is C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C=O.
What is the InChIKey of (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal?
The InChIKey is LUBPFZJEHFLUEW-FYODLMAKSA-N. The full InChI is InChI=1S/C13H26O2Si/c1-8-9-12(11(2)10-14)15-16(6,7)13(3,4)5/h8-12H,1-7H3/b9-8+/t11?,12-/m1/s1.
What are the key properties of (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal?
(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal has a molecular weight of 242.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal is sourced from PubChem (CID 10955754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).