3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate

C22H40O6Si — CID 57093696

IUPAC3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCC[Si](CCCOC(=O)C=CC)(OCCCC)OCCCC
InChIInChI=1S/C22H40O6Si/c1-5-9-17-27-29(28-18-10-6-2,19-11-15-25-21(23)13-7-3)20-12-16-26-22(24)14-8-4/h7-8,13-14H,5-6,9-12,15-20H2,1-4H3
InChIKeyVDTIQNHGDAVEHF-UHFFFAOYSA-N
MW428.64 g/mol
LogP5.08
Rot. Bonds18

About 3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate

3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate (PubChem CID 57093696) has the molecular formula C22H40O6Si and a molecular weight of 428.64 g/mol. Its IUPAC name is 3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate.

Molecular Properties

Compound Name3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate
PubChem CID57093696
Molecular FormulaC22H40O6Si
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Name3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCC[Si](CCCOC(=O)C=CC)(OCCCC)OCCCC
InChIInChI=1S/C22H40O6Si/c1-5-9-17-27-29(28-18-10-6-2,19-11-15-25-21(23)13-7-3)20-12-16-26-22(24)14-8-4/h7-8,13-14H,5-6,9-12,15-20H2,1-4H3
InChIKeyVDTIQNHGDAVEHF-UHFFFAOYSA-N
XLogP5.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.08
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

3-trioctoxysilylpropyl but-2-enoate
CID 57136236
3-[dibutoxy(phenyl)silyl]propyl but-2-enoate
CID 67842940
dodecyl (E)-but-2-enoate
CID 5462914
3-[chloro(diethoxy)silyl]propyl but-2-enoate
CID 90871335
3-(methoxy-methyl-propoxysilyl)propyl but-2-enoate
CID 141003620
3-[bis(3-but-2-enoyloxypropyl)-methoxysilyl]propyl but-2-enoate
CID 57318763
CID 57489595
CID 57489595
3-[tris(2-methoxyethoxy)silyl]propyl but-2-enoate
CID 57295755
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
hydroxysilane;3-trimethoxysilylpropyl but-2-enoate
CID 174908985
3-tri(propan-2-yl)silylpropyl but-2-enoate
CID 91430273
3-[dipropoxy(propyl)silyl]propyl prop-2-enoate
CID 21432072

Frequently Asked Questions

What is the IUPAC name of 3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate?
The IUPAC name of 3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate (CID 57093696) is 3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate.
What is the SMILES notation for 3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate?
The canonical SMILES for 3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate is CC=CC(=O)OCCC[Si](CCCOC(=O)C=CC)(OCCCC)OCCCC.
What is the InChIKey of 3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate?
The InChIKey is VDTIQNHGDAVEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6Si/c1-5-9-17-27-29(28-18-10-6-2,19-11-15-25-21(23)13-7-3)20-12-16-26-22(24)14-8-4/h7-8,13-14H,5-6,9-12,15-20H2,1-4H3.
What are the key properties of 3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate?
3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate has a molecular weight of 428.64 g/mol, XLogP of 5.08, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate is sourced from PubChem (CID 57093696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).