(E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one

C14H28O2Si — CID 86668707

IUPAC(E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one
SMILESCCC/C=C/C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O2Si/c1-8-9-10-11-13(15)12(2)16-17(6,7)14(3,4)5/h10-12H,8-9H2,1-7H3/b11-10+/t12-/m0/s1
InChIKeyRBHGSWDDJHHXDQ-IIANPFDCSA-N
MW256.46 g/mol
LogP4.32
Rot. Bonds6

About (E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one

(E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one (PubChem CID 86668707) has the molecular formula C14H28O2Si and a molecular weight of 256.46 g/mol. Its IUPAC name is (E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one.

Molecular Properties

Compound Name(E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one
PubChem CID86668707
Molecular FormulaC14H28O2Si
Molecular Weight256.46 g/mol
Exact Mass256.19
IUPAC Name(E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one
SMILESCCC/C=C/C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O2Si/c1-8-9-10-11-13(15)12(2)16-17(6,7)14(3,4)5/h10-12H,8-9H2,1-7H3/b11-10+/t12-/m0/s1
InChIKeyRBHGSWDDJHHXDQ-IIANPFDCSA-N
XLogP4.32
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 ≤ 54.32
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 (E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one?
The IUPAC name of (E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one (CID 86668707) is (E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one.
What is the SMILES notation for (E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one?
The canonical SMILES for (E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one is CCC/C=C/C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one?
The InChIKey is RBHGSWDDJHHXDQ-IIANPFDCSA-N. The full InChI is InChI=1S/C14H28O2Si/c1-8-9-10-11-13(15)12(2)16-17(6,7)14(3,4)5/h10-12H,8-9H2,1-7H3/b11-10+/t12-/m0/s1.
What are the key properties of (E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one?
(E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one has a molecular weight of 256.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-4-en-3-one is sourced from PubChem (CID 86668707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).