8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate

C27H54O5Si — CID 155797348

IUPAC8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCCC[Si](OCC(C)(C)C)(OCC(C)(C)C)OCC(C)(C)C
InChIInChI=1S/C27H54O5Si/c1-11-18-24(28)29-19-16-14-12-13-15-17-20-33(30-21-25(2,3)4,31-22-26(5,6)7)32-23-27(8,9)10/h11,18H,12-17,19-23H2,1-10H3
InChIKeyHWPYDRCSUNBURJ-UHFFFAOYSA-N
MW486.81 g/mol
LogP7.57
Rot. Bonds16

About 8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate

8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate (PubChem CID 155797348) has the molecular formula C27H54O5Si and a molecular weight of 486.81 g/mol. Its IUPAC name is 8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate.

Molecular Properties

Compound Name8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate
PubChem CID155797348
Molecular FormulaC27H54O5Si
Molecular Weight486.81 g/mol
Exact Mass486.37
IUPAC Name8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCCC[Si](OCC(C)(C)C)(OCC(C)(C)C)OCC(C)(C)C
InChIInChI=1S/C27H54O5Si/c1-11-18-24(28)29-19-16-14-12-13-15-17-20-33(30-21-25(2,3)4,31-22-26(5,6)7)32-23-27(8,9)10/h11,18H,12-17,19-23H2,1-10H3
InChIKeyHWPYDRCSUNBURJ-UHFFFAOYSA-N
XLogP7.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.81
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

11-trimethoxysilylundecyl but-2-enoate
CID 141363372
3-trioctoxysilylpropyl but-2-enoate
CID 57136236
9-tri(propan-2-yloxy)silylnonyl but-2-enoate
CID 174208897
3-[tris(2-methoxyethoxy)silyl]propyl but-2-enoate
CID 57295755
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
7-trichlorosilylheptyl but-2-enoate
CID 174106010
13-trichlorosilyltridecyl but-2-enoate
CID 174106076
9-trichlorosilylnonyl but-2-enoate
CID 174105776
14-trichlorosilyltetradecyl but-2-enoate
CID 174106042
8-trichlorosilyloctyl but-2-enoate
CID 174105922
5-[chloro(dimethyl)silyl]pentyl but-2-enoate
CID 174106073
19-[bromo(dimethyl)silyl]nonadecyl but-2-enoate
CID 174106044

Frequently Asked Questions

What is the IUPAC name of 8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate?
The IUPAC name of 8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate (CID 155797348) is 8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate.
What is the SMILES notation for 8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate?
The canonical SMILES for 8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate is CC=CC(=O)OCCCCCCCC[Si](OCC(C)(C)C)(OCC(C)(C)C)OCC(C)(C)C.
What is the InChIKey of 8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate?
The InChIKey is HWPYDRCSUNBURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O5Si/c1-11-18-24(28)29-19-16-14-12-13-15-17-20-33(30-21-25(2,3)4,31-22-26(5,6)7)32-23-27(8,9)10/h11,18H,12-17,19-23H2,1-10H3.
What are the key properties of 8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate?
8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate has a molecular weight of 486.81 g/mol, XLogP of 7.57, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate is sourced from PubChem (CID 155797348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).