1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate

C30H56O6Si — CID 90782731

IUPAC1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate
SMILESCCCCCCOC(=O)C=CC(=O)OCC(=O)O[Si](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C30H56O6Si/c1-5-9-13-17-23-34-28(31)21-22-29(32)35-27-30(33)36-37(24-18-14-10-6-2,25-19-15-11-7-3)26-20-16-12-8-4/h21-22H,5-20,23-27H2,1-4H3
InChIKeyWYLKQWCSCPMYFT-UHFFFAOYSA-N
MW540.86 g/mol
LogP8.44
Rot. Bonds25

About 1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate

1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate (PubChem CID 90782731) has the molecular formula C30H56O6Si and a molecular weight of 540.86 g/mol. Its IUPAC name is 1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate
PubChem CID90782731
Molecular FormulaC30H56O6Si
Molecular Weight540.86 g/mol
Exact Mass540.38
IUPAC Name1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate
SMILESCCCCCCOC(=O)C=CC(=O)OCC(=O)O[Si](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C30H56O6Si/c1-5-9-13-17-23-34-28(31)21-22-29(32)35-27-30(33)36-37(24-18-14-10-6-2,25-19-15-11-7-3)26-20-16-12-8-4/h21-22H,5-20,23-27H2,1-4H3
InChIKeyWYLKQWCSCPMYFT-UHFFFAOYSA-N
XLogP8.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.86
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate
CID 91034666
1-O-octyl 4-O-trihexylsilyl but-2-enedioate
CID 123602315
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
1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate
CID 87706186
heptyl (Z)-4-amino-4-oxobut-2-enoate
CID 139644348
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate?
The IUPAC name of 1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate (CID 90782731) is 1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate.
What is the SMILES notation for 1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate?
The canonical SMILES for 1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate is CCCCCCOC(=O)C=CC(=O)OCC(=O)O[Si](CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of 1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate?
The InChIKey is WYLKQWCSCPMYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O6Si/c1-5-9-13-17-23-34-28(31)21-22-29(32)35-27-30(33)36-37(24-18-14-10-6-2,25-19-15-11-7-3)26-20-16-12-8-4/h21-22H,5-20,23-27H2,1-4H3.
What are the key properties of 1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate?
1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate has a molecular weight of 540.86 g/mol, XLogP of 8.44, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate is sourced from PubChem (CID 90782731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).