3-trioctoxysilylpropyl but-2-enoate

C31H62O5Si — CID 57136236

IUPAC3-trioctoxysilylpropyl but-2-enoate
SMILESCC=CC(=O)OCCC[Si](OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C31H62O5Si/c1-5-9-12-15-18-21-27-34-37(30-24-26-33-31(32)25-8-4,35-28-22-19-16-13-10-6-2)36-29-23-20-17-14-11-7-3/h8,25H,5-7,9-24,26-30H2,1-4H3
InChIKeyPWPLWKZZPMWRBP-UHFFFAOYSA-N
MW542.92 g/mol
LogP9.57
Rot. Bonds29

About 3-trioctoxysilylpropyl but-2-enoate

3-trioctoxysilylpropyl but-2-enoate (PubChem CID 57136236) has the molecular formula C31H62O5Si and a molecular weight of 542.92 g/mol. Its IUPAC name is 3-trioctoxysilylpropyl but-2-enoate.

Molecular Properties

Compound Name3-trioctoxysilylpropyl but-2-enoate
PubChem CID57136236
Molecular FormulaC31H62O5Si
Molecular Weight542.92 g/mol
Exact Mass542.44
IUPAC Name3-trioctoxysilylpropyl but-2-enoate
SMILESCC=CC(=O)OCCC[Si](OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C31H62O5Si/c1-5-9-12-15-18-21-27-34-37(30-24-26-33-31(32)25-8-4,35-28-22-19-16-13-10-6-2)36-29-23-20-17-14-11-7-3/h8,25H,5-7,9-24,26-30H2,1-4H3
InChIKeyPWPLWKZZPMWRBP-UHFFFAOYSA-N
XLogP9.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.92
LogP ≤ 59.57
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

dodecyl (E)-but-2-enoate
CID 5462914
3-[tris(2-methoxyethoxy)silyl]propyl but-2-enoate
CID 57295755
3-tripentoxysilylpropyl prop-2-enoate
CID 151204895
3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate
CID 57093696
11-trimethoxysilylundecyl but-2-enoate
CID 141363372
8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate
CID 155797348
dihexyl (Z)-but-2-enedioate
CID 5271573
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of 3-trioctoxysilylpropyl but-2-enoate?
The IUPAC name of 3-trioctoxysilylpropyl but-2-enoate (CID 57136236) is 3-trioctoxysilylpropyl but-2-enoate.
What is the SMILES notation for 3-trioctoxysilylpropyl but-2-enoate?
The canonical SMILES for 3-trioctoxysilylpropyl but-2-enoate is CC=CC(=O)OCCC[Si](OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of 3-trioctoxysilylpropyl but-2-enoate?
The InChIKey is PWPLWKZZPMWRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O5Si/c1-5-9-12-15-18-21-27-34-37(30-24-26-33-31(32)25-8-4,35-28-22-19-16-13-10-6-2)36-29-23-20-17-14-11-7-3/h8,25H,5-7,9-24,26-30H2,1-4H3.
What are the key properties of 3-trioctoxysilylpropyl but-2-enoate?
3-trioctoxysilylpropyl but-2-enoate has a molecular weight of 542.92 g/mol, XLogP of 9.57, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trioctoxysilylpropyl but-2-enoate is sourced from PubChem (CID 57136236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).