16-(difluoromethylsilyl)hexadecyl but-2-enoate

C21H40F2O2Si — CID 174105855

IUPAC16-(difluoromethylsilyl)hexadecyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCCCCCCCCCCC[SiH2]C(F)F
InChIInChI=1S/C21H40F2O2Si/c1-2-17-20(24)25-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-26-21(22)23/h2,17,21H,3-16,18-19,26H2,1H3
InChIKeyAWSWXITUNHWZSE-UHFFFAOYSA-N
MW390.63 g/mol
LogP6.38
Rot. Bonds19

About 16-(difluoromethylsilyl)hexadecyl but-2-enoate

16-(difluoromethylsilyl)hexadecyl but-2-enoate (PubChem CID 174105855) has the molecular formula C21H40F2O2Si and a molecular weight of 390.63 g/mol. Its IUPAC name is 16-(difluoromethylsilyl)hexadecyl but-2-enoate.

Molecular Properties

Compound Name16-(difluoromethylsilyl)hexadecyl but-2-enoate
PubChem CID174105855
Molecular FormulaC21H40F2O2Si
Molecular Weight390.63 g/mol
Exact Mass390.28
IUPAC Name16-(difluoromethylsilyl)hexadecyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCCCCCCCCCCC[SiH2]C(F)F
InChIInChI=1S/C21H40F2O2Si/c1-2-17-20(24)25-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-26-21(22)23/h2,17,21H,3-16,18-19,26H2,1H3
InChIKeyAWSWXITUNHWZSE-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.63
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-(difluoromethylsilyl)butyl but-2-enoate
CID 174105991
3-(dichloromethylsilyl)propyl but-2-enoate
CID 123765087
dodecyl (E)-but-2-enoate
CID 5462914
4-trifluorosilylbutyl but-2-enoate
CID 174106149
3-[bis[[ethenyl(dimethyl)silyl]oxy]methylsilyl]propyl but-2-enoate
CID 123266848
10-phosphonooxydecyl (Z)-but-2-enoate
CID 175720762
9-trichlorosilylnonyl but-2-enoate
CID 174105776
11-trimethoxysilylundecyl but-2-enoate
CID 141363372
7-trichlorosilylheptyl but-2-enoate
CID 174106010
13-trichlorosilyltridecyl but-2-enoate
CID 174106076
4-[fluoro(dimethyl)silyl]butyl but-2-enoate
CID 174106106
14-trichlorosilyltetradecyl but-2-enoate
CID 174106042

Frequently Asked Questions

What is the IUPAC name of 16-(difluoromethylsilyl)hexadecyl but-2-enoate?
The IUPAC name of 16-(difluoromethylsilyl)hexadecyl but-2-enoate (CID 174105855) is 16-(difluoromethylsilyl)hexadecyl but-2-enoate.
What is the SMILES notation for 16-(difluoromethylsilyl)hexadecyl but-2-enoate?
The canonical SMILES for 16-(difluoromethylsilyl)hexadecyl but-2-enoate is CC=CC(=O)OCCCCCCCCCCCCCCCC[SiH2]C(F)F.
What is the InChIKey of 16-(difluoromethylsilyl)hexadecyl but-2-enoate?
The InChIKey is AWSWXITUNHWZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40F2O2Si/c1-2-17-20(24)25-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-26-21(22)23/h2,17,21H,3-16,18-19,26H2,1H3.
What are the key properties of 16-(difluoromethylsilyl)hexadecyl but-2-enoate?
16-(difluoromethylsilyl)hexadecyl but-2-enoate has a molecular weight of 390.63 g/mol, XLogP of 6.38, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(difluoromethylsilyl)hexadecyl but-2-enoate is sourced from PubChem (CID 174105855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).