methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate

C27H52O3Si — CID 23729629

IUPACmethyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate
SMILESC=C(C)C(O[Si](CC)(CC)CC)/C(=C\CCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C27H52O3Si/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-25(27(28)29-7)26(24(5)6)30-31(9-2,10-3)11-4/h23,26H,5,8-22H2,1-4,6-7H3/b25-23+
InChIKeyBPRAIJHGDPWHDS-WJTDDFOZSA-N
MW452.80 g/mol
LogP8.75
Rot. Bonds20

About methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate

methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate (PubChem CID 23729629) has the molecular formula C27H52O3Si and a molecular weight of 452.80 g/mol. Its IUPAC name is methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate
PubChem CID23729629
Molecular FormulaC27H52O3Si
Molecular Weight452.80 g/mol
Exact Mass452.37
IUPAC Namemethyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate
SMILESC=C(C)C(O[Si](CC)(CC)CC)/C(=C\CCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C27H52O3Si/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-25(27(28)29-7)26(24(5)6)30-31(9-2,10-3)11-4/h23,26H,5,8-22H2,1-4,6-7H3/b25-23+
InChIKeyBPRAIJHGDPWHDS-WJTDDFOZSA-N
XLogP8.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.80
LogP ≤ 58.75
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate?
The IUPAC name of methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate (CID 23729629) is methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate.
What is the SMILES notation for methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate?
The canonical SMILES for methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate is C=C(C)C(O[Si](CC)(CC)CC)/C(=C\CCCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate?
The InChIKey is BPRAIJHGDPWHDS-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H52O3Si/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-25(27(28)29-7)26(24(5)6)30-31(9-2,10-3)11-4/h23,26H,5,8-22H2,1-4,6-7H3/b25-23+.
What are the key properties of methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate?
methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate has a molecular weight of 452.80 g/mol, XLogP of 8.75, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate is sourced from PubChem (CID 23729629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).