(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one

C13H26O2Si — CID 42643391

IUPAC(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one
SMILESCC(=O)/C(C)=C/[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O2Si/c1-10(12(3)14)9-11(2)15-16(7,8)13(4,5)6/h9,11H,1-8H3/b10-9+/t11-/m1/s1
InChIKeyMHXRGFPRNYSHBV-PBQZMEPESA-N
MW242.43 g/mol
LogP3.93
Rot. Bonds4

About (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one

(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one (PubChem CID 42643391) has the molecular formula C13H26O2Si and a molecular weight of 242.43 g/mol. Its IUPAC name is (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one.

Molecular Properties

Compound Name(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one
PubChem CID42643391
Molecular FormulaC13H26O2Si
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one
SMILESCC(=O)/C(C)=C/[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O2Si/c1-10(12(3)14)9-11(2)15-16(7,8)13(4,5)6/h9,11H,1-8H3/b10-9+/t11-/m1/s1
InChIKeyMHXRGFPRNYSHBV-PBQZMEPESA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.93
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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Related Compounds

(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one
CID 102009679
(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one
CID 102009682
tert-butyl-dimethyl-[(E,2S)-4-nitropent-3-en-2-yl]oxysilane
CID 102418289
(E)-5-methoxy-3-methylhex-3-en-2-one
CID 87291247
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylhept-3-en-2-one
CID 90948310
(3S)-1,1-dibromo-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one
CID 10970420
(1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one
CID 11991280
(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 14358757
4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-one
CID 553195
1-[tert-butyl(dimethyl)silyl]oxyethanol
CID 22038232
(E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid
CID 54671878
2-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
CID 173049340

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one?
The IUPAC name of (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one (CID 42643391) is (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one.
What is the SMILES notation for (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one?
The canonical SMILES for (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one is CC(=O)/C(C)=C/[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one?
The InChIKey is MHXRGFPRNYSHBV-PBQZMEPESA-N. The full InChI is InChI=1S/C13H26O2Si/c1-10(12(3)14)9-11(2)15-16(7,8)13(4,5)6/h9,11H,1-8H3/b10-9+/t11-/m1/s1.
What are the key properties of (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one?
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one has a molecular weight of 242.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one is sourced from PubChem (CID 42643391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).