methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate

C26H50O4Si — CID 75108466

IUPACmethyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate
SMILESCCCCCCCCCCCCCC=C(C(=O)OC)C(O[Si](CC)(CC)CC)C(C)=O
InChIInChI=1S/C26H50O4Si/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-24(26(28)29-6)25(23(5)27)30-31(8-2,9-3)10-4/h22,25H,7-21H2,1-6H3
InChIKeyIFZJKDDRZYBWOK-UHFFFAOYSA-N
MW454.77 g/mol
LogP7.77
Rot. Bonds20

About methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate

methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate (PubChem CID 75108466) has the molecular formula C26H50O4Si and a molecular weight of 454.77 g/mol. Its IUPAC name is methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate.

Molecular Properties

Compound Namemethyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate
PubChem CID75108466
Molecular FormulaC26H50O4Si
Molecular Weight454.77 g/mol
Exact Mass454.35
IUPAC Namemethyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate
SMILESCCCCCCCCCCCCCC=C(C(=O)OC)C(O[Si](CC)(CC)CC)C(C)=O
InChIInChI=1S/C26H50O4Si/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-24(26(28)29-6)25(23(5)27)30-31(8-2,9-3)10-4/h22,25H,7-21H2,1-6H3
InChIKeyIFZJKDDRZYBWOK-UHFFFAOYSA-N
XLogP7.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 57.77
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1-hydroxy-2-oxopropyl)heptacos-2-enoate
CID 75068995
methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate
CID 162998693
methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate
CID 72952508
methyl 2-methyloct-2-enoate
CID 71403822
methyl (E)-2-ethyldec-2-enoate
CID 25232141
methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate
CID 74953806
methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate
CID 14352588
methyl (Z)-2-(bromomethyl)dec-2-enoate
CID 102422936
methyl (E)-2-(bromomethyl)dec-2-enoate
CID 121008689
hydroxycarbamoyl 2-methyldodec-2-enoate
CID 173146051
methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate
CID 110190847
1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate
CID 15211626

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate?
The IUPAC name of methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate (CID 75108466) is methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate.
What is the SMILES notation for methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate?
The canonical SMILES for methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate is CCCCCCCCCCCCCC=C(C(=O)OC)C(O[Si](CC)(CC)CC)C(C)=O.
What is the InChIKey of methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate?
The InChIKey is IFZJKDDRZYBWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4Si/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-24(26(28)29-6)25(23(5)27)30-31(8-2,9-3)10-4/h22,25H,7-21H2,1-6H3.
What are the key properties of methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate?
methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate has a molecular weight of 454.77 g/mol, XLogP of 7.77, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate is sourced from PubChem (CID 75108466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).