methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate

C27H56O4Si2 — CID 10006194

IUPACmethyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate
SMILESCCCCCCC[C@@H](/C=C/[C@H](CCCCCCCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C27H56O4Si2/c1-9-10-11-14-17-20-25(30-32(3,4)5)23-24-26(31-33(6,7)8)21-18-15-12-13-16-19-22-27(28)29-2/h23-26H,9-22H2,1-8H3/b24-23+/t25-,26-/m0/s1
InChIKeyAZLICHDMRSAXCY-MGHSJVFESA-N
MW500.91 g/mol
LogP8.64
Rot. Bonds21

About methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate

methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate (PubChem CID 10006194) has the molecular formula C27H56O4Si2 and a molecular weight of 500.91 g/mol. Its IUPAC name is methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate.

Molecular Properties

Compound Namemethyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate
PubChem CID10006194
Molecular FormulaC27H56O4Si2
Molecular Weight500.91 g/mol
Exact Mass500.37
IUPAC Namemethyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate
SMILESCCCCCCC[C@@H](/C=C/[C@H](CCCCCCCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C27H56O4Si2/c1-9-10-11-14-17-20-25(30-32(3,4)5)23-24-26(31-33(6,7)8)21-18-15-12-13-16-19-22-27(28)29-2/h23-26H,9-22H2,1-8H3/b24-23+/t25-,26-/m0/s1
InChIKeyAZLICHDMRSAXCY-MGHSJVFESA-N
XLogP8.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-11-trimethylsilyloxyoctadec-9-enoate
CID 5366650
methyl (E)-13-trimethylsilyloxyoctadec-11-enoate
CID 10000118
methyl 8-trimethylsilyloxyhexadecanoate
CID 14454572
methyl 12-trimethylsilyloxyoctadecanoate
CID 604384
methyl 9,10-bis(trimethylsilyloxy)octadecanoate
CID 553462
trimethyl-[(E,6S,9R)-9-trimethylsilyloxyoctadec-7-en-6-yl]oxysilane
CID 10025621
methyl 4-trimethylsilyloxyhexadecanoate
CID 71410391
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl 7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoct-1-enyl)cyclopentyl]heptanoate
CID 634633
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate
CID 71372132
methyl (Z)-8-hydroperoxyoctadec-9-enoate
CID 13357351

Frequently Asked Questions

What is the IUPAC name of methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate?
The IUPAC name of methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate (CID 10006194) is methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate.
What is the SMILES notation for methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate?
The canonical SMILES for methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate is CCCCCCC[C@@H](/C=C/[C@H](CCCCCCCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate?
The InChIKey is AZLICHDMRSAXCY-MGHSJVFESA-N. The full InChI is InChI=1S/C27H56O4Si2/c1-9-10-11-14-17-20-25(30-32(3,4)5)23-24-26(31-33(6,7)8)21-18-15-12-13-16-19-22-27(28)29-2/h23-26H,9-22H2,1-8H3/b24-23+/t25-,26-/m0/s1.
What are the key properties of methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate?
methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate has a molecular weight of 500.91 g/mol, XLogP of 8.64, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate is sourced from PubChem (CID 10006194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).