(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one

C14H28O2Si — CID 51002595

IUPAC(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one
SMILESC=CC(=O)[C@@H](C)[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O2Si/c1-9-12(15)11(3)13(10-2)16-17(7,8)14(4,5)6/h9,11,13H,1,10H2,2-8H3/t11-,13+/m1/s1
InChIKeyZYKUDHCTTQMTJT-YPMHNXCESA-N
MW256.46 g/mol
LogP4.18
Rot. Bonds6

About (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one (PubChem CID 51002595) has the molecular formula C14H28O2Si and a molecular weight of 256.46 g/mol. Its IUPAC name is (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one.

Molecular Properties

Compound Name(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one
PubChem CID51002595
Molecular FormulaC14H28O2Si
Molecular Weight256.46 g/mol
Exact Mass256.19
IUPAC Name(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one
SMILESC=CC(=O)[C@@H](C)[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O2Si/c1-9-12(15)11(3)13(10-2)16-17(7,8)14(4,5)6/h9,11,13H,1,10H2,2-8H3/t11-,13+/m1/s1
InChIKeyZYKUDHCTTQMTJT-YPMHNXCESA-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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one?
The IUPAC name of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one (CID 51002595) is (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one.
What is the SMILES notation for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one?
The canonical SMILES for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one is C=CC(=O)[C@@H](C)[C@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one?
The InChIKey is ZYKUDHCTTQMTJT-YPMHNXCESA-N. The full InChI is InChI=1S/C14H28O2Si/c1-9-12(15)11(3)13(10-2)16-17(7,8)14(4,5)6/h9,11,13H,1,10H2,2-8H3/t11-,13+/m1/s1.
What are the key properties of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one?
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one 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 (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one is sourced from PubChem (CID 51002595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).