(3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal

C12H22O2Si — CID 138967224

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal
SMILESCC#C[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O2Si/c1-7-8-11(9-10-13)14-15(5,6)12(2,3)4/h10-11H,9H2,1-6H3/t11-/m1/s1
InChIKeyHNEHWGALGJYFNR-LLVKDONJSA-N
MW226.39 g/mol
LogP2.99
Rot. Bonds4

About (3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal

(3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal (PubChem CID 138967224) has the molecular formula C12H22O2Si and a molecular weight of 226.39 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal
PubChem CID138967224
Molecular FormulaC12H22O2Si
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal
SMILESCC#C[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O2Si/c1-7-8-11(9-10-13)14-15(5,6)12(2,3)4/h10-11H,9H2,1-6H3/t11-/m1/s1
InChIKeyHNEHWGALGJYFNR-LLVKDONJSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.99
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal (CID 138967224) is (3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal is CC#C[C@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal?
The InChIKey is HNEHWGALGJYFNR-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22O2Si/c1-7-8-11(9-10-13)14-15(5,6)12(2,3)4/h10-11H,9H2,1-6H3/t11-/m1/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-ynal has a molecular weight of 226.39 g/mol, XLogP of 2.99, 4 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]oxyhex-4-ynal is sourced from PubChem (CID 138967224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).