3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate

C22H42O5Si — CID 174556828

IUPAC3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1CCC[Si](OCC)(OCC)C1(CC(C)C)OCC
InChIInChI=1S/C22H42O5Si/c1-8-25-22(17-18(4)5)20(13-11-15-24-21(23)19(6)7)14-12-16-28(22,26-9-2)27-10-3/h18,20H,6,8-17H2,1-5,7H3
InChIKeyJVYOFICBHLBCJA-UHFFFAOYSA-N
MW414.66 g/mol
LogP5.17
Rot. Bonds13

About 3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate

3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate (PubChem CID 174556828) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is 3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate
PubChem CID174556828
Molecular FormulaC22H42O5Si
Molecular Weight414.66 g/mol
Exact Mass414.28
IUPAC Name3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1CCC[Si](OCC)(OCC)C1(CC(C)C)OCC
InChIInChI=1S/C22H42O5Si/c1-8-25-22(17-18(4)5)20(13-11-15-24-21(23)19(6)7)14-12-16-28(22,26-9-2)27-10-3/h18,20H,6,8-17H2,1-5,7H3
InChIKeyJVYOFICBHLBCJA-UHFFFAOYSA-N
XLogP5.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 55.17
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

3-[2-(3-aminopropyl)-1,1,2-trimethoxysilinan-3-yl]propyl 2-methylprop-2-enoate;3-trimethoxysilylpropyl 2-methylprop-2-enoate
CID 174799613
3-(2-hydroxycyclohexyl)propyl 2-methylprop-2-enoate
CID 142509659
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014
3-cyclohexyloxypropyl 2-methylprop-2-enoate
CID 139688731
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-ethoxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 160952055
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670

Frequently Asked Questions

What is the IUPAC name of 3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate (CID 174556828) is 3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC1CCC[Si](OCC)(OCC)C1(CC(C)C)OCC.
What is the InChIKey of 3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate?
The InChIKey is JVYOFICBHLBCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-8-25-22(17-18(4)5)20(13-11-15-24-21(23)19(6)7)14-12-16-28(22,26-9-2)27-10-3/h18,20H,6,8-17H2,1-5,7H3.
What are the key properties of 3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate?
3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate has a molecular weight of 414.66 g/mol, XLogP of 5.17, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,2-triethoxy-2-(2-methylpropyl)silinan-3-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 174556828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).