tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate

C25H52O4Si2 — CID 101369333

IUPACtert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate
SMILESCCC(CCC/C(=C\C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O4Si2/c1-15-20(28-30(11,12)24(5,6)7)17-16-18-21(19-22(26)27-23(2,3)4)29-31(13,14)25(8,9)10/h19-20H,15-18H2,1-14H3/b21-19+
InChIKeyBZAQIIHSNBQKJK-XUTLUUPISA-N
MW472.86 g/mol
LogP8.20
Rot. Bonds10

About tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate

tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate (PubChem CID 101369333) has the molecular formula C25H52O4Si2 and a molecular weight of 472.86 g/mol. Its IUPAC name is tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate
PubChem CID101369333
Molecular FormulaC25H52O4Si2
Molecular Weight472.86 g/mol
Exact Mass472.34
IUPAC Nametert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate
SMILESCCC(CCC/C(=C\C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O4Si2/c1-15-20(28-30(11,12)24(5,6)7)17-16-18-21(19-22(26)27-23(2,3)4)29-31(13,14)25(8,9)10/h19-20H,15-18H2,1-14H3/b21-19+
InChIKeyBZAQIIHSNBQKJK-XUTLUUPISA-N
XLogP8.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetate
CID 9823928
(E)-tert-Butyl 11-(tert-butyldimethylsilyloxy)-2-undecenoate
CID 24859311
2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one
CID 44817643
methyl (E)-3-propyl-4-triethylsilyloxydec-2-enoate
CID 71486540
ethyl (E,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate
CID 101549967
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-2-enoate
CID 134846818
ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate
CID 135009693
ethyl (5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate
CID 135009694
diethyl (2Z,9Z)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,9-dienedioate
CID 135073113
(3E,7S,10E,14S)-7,14-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,8-dioxacyclotetradeca-3,10-diene-2,9-dione
CID 138976732
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate
CID 138984022
Ethyl 2-[5-[tert-butyl(dimethyl)silyl]oxycyclooctylidene]acetate
CID 22319904

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate?
The IUPAC name of tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate (CID 101369333) is tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate.
What is the SMILES notation for tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate?
The canonical SMILES for tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate is CCC(CCC/C(=C\C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate?
The InChIKey is BZAQIIHSNBQKJK-XUTLUUPISA-N. The full InChI is InChI=1S/C25H52O4Si2/c1-15-20(28-30(11,12)24(5,6)7)17-16-18-21(19-22(26)27-23(2,3)4)29-31(13,14)25(8,9)10/h19-20H,15-18H2,1-14H3/b21-19+.
What are the key properties of tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate?
tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate has a molecular weight of 472.86 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate is sourced from PubChem (CID 101369333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).