methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate

C22H36O3Si — CID 135021698

IUPACmethyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate
SMILESCOC(=O)/C=C/CC[C@@H](C)C/C=C/C#C/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O3Si/c1-20(17-13-14-18-21(23)24-5)16-12-10-8-9-11-15-19-25-26(6,7)22(2,3)4/h10-12,14-15,18,20H,13,16-17,19H2,1-7H3/b12-10+,15-11+,18-14+/t20-/m0/s1
InChIKeyJEURZHQDKBLKNA-QLVDISNQSA-N
MW376.61 g/mol
LogP5.66
Rot. Bonds9

About methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate

methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate (PubChem CID 135021698) has the molecular formula C22H36O3Si and a molecular weight of 376.61 g/mol. Its IUPAC name is methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate.

Molecular Properties

Compound Namemethyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate
PubChem CID135021698
Molecular FormulaC22H36O3Si
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Namemethyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate
SMILESCOC(=O)/C=C/CC[C@@H](C)C/C=C/C#C/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O3Si/c1-20(17-13-14-18-21(23)24-5)16-12-10-8-9-11-15-19-25-26(6,7)22(2,3)4/h10-12,14-15,18,20H,13,16-17,19H2,1-7H3/b12-10+,15-11+,18-14+/t20-/m0/s1
InChIKeyJEURZHQDKBLKNA-QLVDISNQSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate
CID 11729487
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379849
ethyl (2E,7Z)-5,5-dimethyl-10-trimethylsilyldeca-2,7-dienoate
CID 14617539
methyl (Z,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-ethenylundec-2-en-10-ynoate
CID 53348233
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 101211264
ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate
CID 102307578
Ethyl (2e,5s)-7-{[t-butyl(dimethyl)silyloxy]-methyl}-5-methylocta-2,7-dienoate
CID 129756222

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate?
The IUPAC name of methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate (CID 135021698) is methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate.
What is the SMILES notation for methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate?
The canonical SMILES for methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate is COC(=O)/C=C/CC[C@@H](C)C/C=C/C#C/C=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate?
The InChIKey is JEURZHQDKBLKNA-QLVDISNQSA-N. The full InChI is InChI=1S/C22H36O3Si/c1-20(17-13-14-18-21(23)24-5)16-12-10-8-9-11-15-19-25-26(6,7)22(2,3)4/h10-12,14-15,18,20H,13,16-17,19H2,1-7H3/b12-10+,15-11+,18-14+/t20-/m0/s1.
What are the key properties of methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate?
methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate has a molecular weight of 376.61 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,12-trien-10-ynoate is sourced from PubChem (CID 135021698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).