methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate

C25H36O3Si — CID 11090934

IUPACmethyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate
SMILESCOC(=O)/C=C/CCCCC(O[Si](C)(C)C(C)(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C25H36O3Si/c1-25(2,3)29(5,6)28-23(15-9-7-8-10-16-24(26)27-4)22-18-17-20-13-11-12-14-21(20)19-22/h10-14,16-19,23H,7-9,15H2,1-6H3/b16-10+
InChIKeyNHVUBUQBBIIVCU-MHWRWJLKSA-N
MW412.65 g/mol
LogP7.19
Rot. Bonds9

About methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate

methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate (PubChem CID 11090934) has the molecular formula C25H36O3Si and a molecular weight of 412.65 g/mol. Its IUPAC name is methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate
PubChem CID11090934
Molecular FormulaC25H36O3Si
Molecular Weight412.65 g/mol
Exact Mass412.24
IUPAC Namemethyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate
SMILESCOC(=O)/C=C/CCCCC(O[Si](C)(C)C(C)(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C25H36O3Si/c1-25(2,3)29(5,6)28-23(15-9-7-8-10-16-24(26)27-4)22-18-17-20-13-11-12-14-21(20)19-22/h10-14,16-19,23H,7-9,15H2,1-6H3/b16-10+
InChIKeyNHVUBUQBBIIVCU-MHWRWJLKSA-N
XLogP7.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.65
LogP ≤ 57.19
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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Related Compounds

methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate
CID 101438914
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate
CID 58567257
(E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one
CID 101376484
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pent-2-enoate
CID 11703319
methyl (2E,6S,7Z)-6-[tert-butyl(diphenyl)silyl]oxy-10-trimethylsilyldeca-2,7-dienoate
CID 11145634
methyl (E)-4-naphthalen-2-ylbut-2-enoate
CID 59030798
methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate
CID 11101270
methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]hex-2-enoate
CID 90988702
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate
CID 23729831
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
CID 15695640
tert-butyl-[8-[tert-butyl(dimethyl)silyl]oxy-1-phenyloctoxy]-dimethylsilane
CID 10789748
2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol
CID 101142293

Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate?
The IUPAC name of methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate (CID 11090934) is methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate.
What is the SMILES notation for methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate?
The canonical SMILES for methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate is COC(=O)/C=C/CCCCC(O[Si](C)(C)C(C)(C)C)c1ccc2ccccc2c1.
What is the InChIKey of methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate?
The InChIKey is NHVUBUQBBIIVCU-MHWRWJLKSA-N. The full InChI is InChI=1S/C25H36O3Si/c1-25(2,3)29(5,6)28-23(15-9-7-8-10-16-24(26)27-4)22-18-17-20-13-11-12-14-21(20)19-22/h10-14,16-19,23H,7-9,15H2,1-6H3/b16-10+.
What are the key properties of methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate?
methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate has a molecular weight of 412.65 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-[tert-butyl(dimethyl)silyl]oxy-8-naphthalen-2-yloct-2-enoate is sourced from PubChem (CID 11090934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).