1-O-octyl 4-O-trihexylsilyl but-2-enedioate

C30H58O4Si — CID 123602315

IUPAC1-O-octyl 4-O-trihexylsilyl but-2-enedioate
SMILESCCCCCCCCOC(=O)C=CC(=O)O[Si](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C30H58O4Si/c1-5-9-13-17-18-19-25-33-29(31)23-24-30(32)34-35(26-20-14-10-6-2,27-21-15-11-7-3)28-22-16-12-8-4/h23-24H,5-22,25-28H2,1-4H3
InChIKeyZKIIFYMLESROJK-UHFFFAOYSA-N
MW510.88 g/mol
LogP9.68
Rot. Bonds25

About 1-O-octyl 4-O-trihexylsilyl but-2-enedioate

1-O-octyl 4-O-trihexylsilyl but-2-enedioate (PubChem CID 123602315) has the molecular formula C30H58O4Si and a molecular weight of 510.88 g/mol. Its IUPAC name is 1-O-octyl 4-O-trihexylsilyl but-2-enedioate.

Molecular Properties

Compound Name1-O-octyl 4-O-trihexylsilyl but-2-enedioate
PubChem CID123602315
Molecular FormulaC30H58O4Si
Molecular Weight510.88 g/mol
Exact Mass510.41
IUPAC Name1-O-octyl 4-O-trihexylsilyl but-2-enedioate
SMILESCCCCCCCCOC(=O)C=CC(=O)O[Si](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C30H58O4Si/c1-5-9-13-17-18-19-25-33-29(31)23-24-30(32)34-35(26-20-14-10-6-2,27-21-15-11-7-3)28-22-16-12-8-4/h23-24H,5-22,25-28H2,1-4H3
InChIKeyZKIIFYMLESROJK-UHFFFAOYSA-N
XLogP9.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.88
LogP ≤ 59.68
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

1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate
CID 90782731
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
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
CID 87328698
CID 87328698

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 4-O-trihexylsilyl but-2-enedioate?
The IUPAC name of 1-O-octyl 4-O-trihexylsilyl but-2-enedioate (CID 123602315) is 1-O-octyl 4-O-trihexylsilyl but-2-enedioate.
What is the SMILES notation for 1-O-octyl 4-O-trihexylsilyl but-2-enedioate?
The canonical SMILES for 1-O-octyl 4-O-trihexylsilyl but-2-enedioate is CCCCCCCCOC(=O)C=CC(=O)O[Si](CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of 1-O-octyl 4-O-trihexylsilyl but-2-enedioate?
The InChIKey is ZKIIFYMLESROJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4Si/c1-5-9-13-17-18-19-25-33-29(31)23-24-30(32)34-35(26-20-14-10-6-2,27-21-15-11-7-3)28-22-16-12-8-4/h23-24H,5-22,25-28H2,1-4H3.
What are the key properties of 1-O-octyl 4-O-trihexylsilyl but-2-enedioate?
1-O-octyl 4-O-trihexylsilyl but-2-enedioate has a molecular weight of 510.88 g/mol, XLogP of 9.68, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 4-O-trihexylsilyl but-2-enedioate is sourced from PubChem (CID 123602315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).