methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate

C25H44O3Si — CID 10645825

IUPACmethyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
SMILESCC[C@H](C)CC/C=C/C=C(\C)C(C/C=C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O3Si/c1-10-21(2)17-13-11-14-18-22(3)23(28-29(8,9)25(4,5)6)19-15-12-16-20-24(26)27-7/h11-12,14-16,18,20-21,23H,10,13,17,19H2,1-9H3/b14-11+,15-12+,20-16+,22-18+/t21-,23?/m0/s1
InChIKeyCYVQVGHRUKNMBN-BYBBSCLKSA-N
MW420.71 g/mol
LogP7.38
Rot. Bonds12

About methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate

methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate (PubChem CID 10645825) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
PubChem CID10645825
Molecular FormulaC25H44O3Si
Molecular Weight420.71 g/mol
Exact Mass420.31
IUPAC Namemethyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
SMILESCC[C@H](C)CC/C=C/C=C(\C)C(C/C=C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O3Si/c1-10-21(2)17-13-11-14-18-22(3)23(28-29(8,9)25(4,5)6)19-15-12-16-20-24(26)27-7/h11-12,14-16,18,20-21,23H,10,13,17,19H2,1-9H3/b14-11+,15-12+,20-16+,22-18+/t21-,23?/m0/s1
InChIKeyCYVQVGHRUKNMBN-BYBBSCLKSA-N
XLogP7.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 57.38
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate?
The IUPAC name of methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate (CID 10645825) is methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate.
What is the SMILES notation for methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate?
The canonical SMILES for methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate is CC[C@H](C)CC/C=C/C=C(\C)C(C/C=C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate?
The InChIKey is CYVQVGHRUKNMBN-BYBBSCLKSA-N. The full InChI is InChI=1S/C25H44O3Si/c1-10-21(2)17-13-11-14-18-22(3)23(28-29(8,9)25(4,5)6)19-15-12-16-20-24(26)27-7/h11-12,14-16,18,20-21,23H,10,13,17,19H2,1-9H3/b14-11+,15-12+,20-16+,22-18+/t21-,23?/m0/s1.
What are the key properties of methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate?
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate has a molecular weight of 420.71 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate is sourced from PubChem (CID 10645825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).