trioctylsilyl 4-prop-2-enoyloxybutanoate

C31H60O4Si — CID 141076015

IUPACtrioctylsilyl 4-prop-2-enoyloxybutanoate
SMILESC=CC(=O)OCCCC(=O)O[Si](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C31H60O4Si/c1-5-9-12-15-18-21-27-36(28-22-19-16-13-10-6-2,29-23-20-17-14-11-7-3)35-31(33)25-24-26-34-30(32)8-4/h8H,4-7,9-29H2,1-3H3
InChIKeyPUXZUAFPIUNXCY-UHFFFAOYSA-N
MW524.90 g/mol
LogP10.07
Rot. Bonds27

About trioctylsilyl 4-prop-2-enoyloxybutanoate

trioctylsilyl 4-prop-2-enoyloxybutanoate (PubChem CID 141076015) has the molecular formula C31H60O4Si and a molecular weight of 524.90 g/mol. Its IUPAC name is trioctylsilyl 4-prop-2-enoyloxybutanoate.

Molecular Properties

Compound Nametrioctylsilyl 4-prop-2-enoyloxybutanoate
PubChem CID141076015
Molecular FormulaC31H60O4Si
Molecular Weight524.90 g/mol
Exact Mass524.43
IUPAC Nametrioctylsilyl 4-prop-2-enoyloxybutanoate
SMILESC=CC(=O)OCCCC(=O)O[Si](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C31H60O4Si/c1-5-9-12-15-18-21-27-36(28-22-19-16-13-10-6-2,29-23-20-17-14-11-7-3)35-31(33)25-24-26-34-30(32)8-4/h8H,4-7,9-29H2,1-3H3
InChIKeyPUXZUAFPIUNXCY-UHFFFAOYSA-N
XLogP10.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.90
LogP ≤ 510.07
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

3-[dioctadecyl(trimethylsilyloxy)silyl]propyl prop-2-enoate
CID 21305389
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
pentatriacontyl prop-2-enoate
CID 141309454
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate
CID 90782731

Frequently Asked Questions

What is the IUPAC name of trioctylsilyl 4-prop-2-enoyloxybutanoate?
The IUPAC name of trioctylsilyl 4-prop-2-enoyloxybutanoate (CID 141076015) is trioctylsilyl 4-prop-2-enoyloxybutanoate.
What is the SMILES notation for trioctylsilyl 4-prop-2-enoyloxybutanoate?
The canonical SMILES for trioctylsilyl 4-prop-2-enoyloxybutanoate is C=CC(=O)OCCCC(=O)O[Si](CCCCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of trioctylsilyl 4-prop-2-enoyloxybutanoate?
The InChIKey is PUXZUAFPIUNXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4Si/c1-5-9-12-15-18-21-27-36(28-22-19-16-13-10-6-2,29-23-20-17-14-11-7-3)35-31(33)25-24-26-34-30(32)8-4/h8H,4-7,9-29H2,1-3H3.
What are the key properties of trioctylsilyl 4-prop-2-enoyloxybutanoate?
trioctylsilyl 4-prop-2-enoyloxybutanoate has a molecular weight of 524.90 g/mol, XLogP of 10.07, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trioctylsilyl 4-prop-2-enoyloxybutanoate is sourced from PubChem (CID 141076015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).