tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate

C20H38O3Si — CID 11824407

IUPACtert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
SMILESCC(/C=C/C(=O)OC(C)(C)C)=C\CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-17(14-15-18(21)23-19(2,3)4)13-11-10-12-16-22-24(8,9)20(5,6)7/h13-15H,10-12,16H2,1-9H3/b15-14+,17-13+
InChIKeyBGKQNGZNQNXTGU-XIVMRQBWSA-N
MW354.61 g/mol
LogP6.02
Rot. Bonds8

About tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate

tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate (PubChem CID 11824407) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
PubChem CID11824407
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Nametert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
SMILESCC(/C=C/C(=O)OC(C)(C)C)=C\CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-17(14-15-18(21)23-19(2,3)4)13-11-10-12-16-22-24(8,9)20(5,6)7/h13-15H,10-12,16H2,1-9H3/b15-14+,17-13+
InChIKeyBGKQNGZNQNXTGU-XIVMRQBWSA-N
XLogP6.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 56.02
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(13s,2e,4e,9e,11e)-Ethyl 13-t-butyldimethylsilyloxy-2,4,9,11-tetradecatetraenoate
CID 129706195
(E)-ethyl 6-(tert-butyldimethylsilyloxy)hex-2-enoate
CID 10826090
Methyl (2E)-7-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-heptenoate
CID 11208037
(E)-tert-Butyl 11-(tert-butyldimethylsilyloxy)-2-undecenoate
CID 24859311
[(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate
CID 58918255
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
ethyl (E,4R)-4-tri(propan-2-yl)silyloxyhex-2-enoate
CID 5468979
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
ethyl (2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexa-2,4-dienoate
CID 11289533
ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate
CID 11396255
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate (CID 11824407) is tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate is CC(/C=C/C(=O)OC(C)(C)C)=C\CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate?
The InChIKey is BGKQNGZNQNXTGU-XIVMRQBWSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-17(14-15-18(21)23-19(2,3)4)13-11-10-12-16-22-24(8,9)20(5,6)7/h13-15H,10-12,16H2,1-9H3/b15-14+,17-13+.
What are the key properties of tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate?
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate has a molecular weight of 354.61 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate is sourced from PubChem (CID 11824407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).