(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one

C26H54O3Si2 — CID 56593880

IUPAC(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one
SMILESCCCCC/C=C/C(=O)C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H54O3Si2/c1-13-14-15-16-17-18-24(27)19-25(20-28-30(11,12)26(8,9)10)29-31(21(2)3,22(4)5)23(6)7/h17-18,21-23,25H,13-16,19-20H2,1-12H3/b18-17+/t25-/m0/s1
InChIKeyDYOAOMPGCPMLPE-ZAGXWJKOSA-N
MW470.89 g/mol
LogP8.66
Rot. Bonds15

About (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one

(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one (PubChem CID 56593880) has the molecular formula C26H54O3Si2 and a molecular weight of 470.89 g/mol. Its IUPAC name is (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one.

Molecular Properties

Compound Name(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one
PubChem CID56593880
Molecular FormulaC26H54O3Si2
Molecular Weight470.89 g/mol
Exact Mass470.36
IUPAC Name(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one
SMILESCCCCC/C=C/C(=O)C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H54O3Si2/c1-13-14-15-16-17-18-24(27)19-25(20-28-30(11,12)26(8,9)10)29-31(21(2)3,22(4)5)23(6)7/h17-18,21-23,25H,13-16,19-20H2,1-12H3/b18-17+/t25-/m0/s1
InChIKeyDYOAOMPGCPMLPE-ZAGXWJKOSA-N
XLogP8.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.89
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one?
The IUPAC name of (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one (CID 56593880) is (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one.
What is the SMILES notation for (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one?
The canonical SMILES for (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one is CCCCC/C=C/C(=O)C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one?
The InChIKey is DYOAOMPGCPMLPE-ZAGXWJKOSA-N. The full InChI is InChI=1S/C26H54O3Si2/c1-13-14-15-16-17-18-24(27)19-25(20-28-30(11,12)26(8,9)10)29-31(21(2)3,22(4)5)23(6)7/h17-18,21-23,25H,13-16,19-20H2,1-12H3/b18-17+/t25-/m0/s1.
What are the key properties of (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one?
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one has a molecular weight of 470.89 g/mol, XLogP of 8.66, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyundec-5-en-4-one is sourced from PubChem (CID 56593880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).