(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal

C14H28O2Si — CID 46855278

IUPAC(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC=O
InChIInChI=1S/C14H28O2Si/c1-8-9-13(12(2)10-11-15)16-17(6,7)14(3,4)5/h8,11-13H,1,9-10H2,2-7H3/t12-,13-/m0/s1
InChIKeyYJGKREBYXCWSLR-STQMWFEESA-N
MW256.46 g/mol
LogP4.18
Rot. Bonds7

About (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal

(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal (PubChem CID 46855278) has the molecular formula C14H28O2Si and a molecular weight of 256.46 g/mol. Its IUPAC name is (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal.

Molecular Properties

Compound Name(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal
PubChem CID46855278
Molecular FormulaC14H28O2Si
Molecular Weight256.46 g/mol
Exact Mass256.19
IUPAC Name(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC=O
InChIInChI=1S/C14H28O2Si/c1-8-9-13(12(2)10-11-15)16-17(6,7)14(3,4)5/h8,11-13H,1,9-10H2,2-7H3/t12-,13-/m0/s1
InChIKeyYJGKREBYXCWSLR-STQMWFEESA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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 (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal?
The IUPAC name of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal (CID 46855278) is (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal.
What is the SMILES notation for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal?
The canonical SMILES for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal is C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC=O.
What is the InChIKey of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal?
The InChIKey is YJGKREBYXCWSLR-STQMWFEESA-N. The full InChI is InChI=1S/C14H28O2Si/c1-8-9-13(12(2)10-11-15)16-17(6,7)14(3,4)5/h8,11-13H,1,9-10H2,2-7H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal?
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal has a molecular weight of 256.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-6-enal is sourced from PubChem (CID 46855278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).