[2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane

C37H80N2O13Si3 — CID 175297530

IUPAC[2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane
SMILESC=CC(=O)OCC(O)CNC(=O)CCC[Si](OCC)(OCC)OCC.CCCC1(OC)CCCC[Si]1(OC)OC.CCO[Si](CCCCN)(OCC)OCC
InChIInChI=1S/C16H31NO7Si.C11H24O3Si.C10H25NO3Si/c1-5-16(20)21-13-14(18)12-17-15(19)10-9-11-25(22-6-2,23-7-3)24-8-4;1-5-8-11(12-2)9-6-7-10-15(11,13-3)14-4;1-4-12-15(13-5-2,14-6-3)10-8-7-9-11/h5,14,18H,1,6-13H2,2-4H3,(H,17,19);5-10H2,1-4H3;4-11H2,1-3H3
InChIKeyBECVIKKOVDOWGL-UHFFFAOYSA-N
MW845.31 g/mol
LogP5.42
Rot. Bonds30

About [2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane

[2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane (PubChem CID 175297530) has the molecular formula C37H80N2O13Si3 and a molecular weight of 845.31 g/mol. Its IUPAC name is [2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane.

Molecular Properties

Compound Name[2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane
PubChem CID175297530
Molecular FormulaC37H80N2O13Si3
Molecular Weight845.31 g/mol
Exact Mass844.50
IUPAC Name[2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane
SMILESC=CC(=O)OCC(O)CNC(=O)CCC[Si](OCC)(OCC)OCC.CCCC1(OC)CCCC[Si]1(OC)OC.CCO[Si](CCCCN)(OCC)OCC
InChIInChI=1S/C16H31NO7Si.C11H24O3Si.C10H25NO3Si/c1-5-16(20)21-13-14(18)12-17-15(19)10-9-11-25(22-6-2,23-7-3)24-8-4;1-5-8-11(12-2)9-6-7-10-15(11,13-3)14-4;1-4-12-15(13-5-2,14-6-3)10-8-7-9-11/h5,14,18H,1,6-13H2,2-4H3,(H,17,19);5-10H2,1-4H3;4-11H2,1-3H3
InChIKeyBECVIKKOVDOWGL-UHFFFAOYSA-N
XLogP5.42
TPSA184.72 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.31
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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

methyl prop-2-enoate;1,1,2-trimethoxy-2-propylsilinane
CID 175374557
tetraethyl silicate;3-(1,1,2-trimethoxysilinan-2-yl)propyl prop-2-enoate
CID 175262529
(2-hydroxy-7-triethoxysilylheptyl) prop-2-enoate
CID 158810416
[2-hydroxy-3-(propylamino)propyl] prop-2-enoate;1,1,2-triethoxy-2-ethylsilinane
CID 174964240
[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-trimethoxysilylpropyl acetate
CID 87800382
chloroethane;1,1,2-trimethoxy-2-propylsilinane
CID 174406233
hydrogen sulfite;1,1,2-trimethoxy-2-propylsilinane
CID 174790956
2-methyl-6-(1,1,2-trimethoxysilinan-2-yl)hex-1-en-3-one
CID 174413287
imidazolidine;1,1,2-trimethoxy-2-propylsilinane
CID 174342842
3-(1,1,2-trimethoxysilinan-2-yl)propan-1-ol
CID 174434507
2-[diethoxy(undecyl)silyl]oxyethyl prop-2-enoate
CID 151648316
1H-imidazole;1,1,2-trimethoxy-2-propylsilinane
CID 174851969

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane?
The IUPAC name of [2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane (CID 175297530) is [2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane.
What is the SMILES notation for [2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane?
The canonical SMILES for [2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane is C=CC(=O)OCC(O)CNC(=O)CCC[Si](OCC)(OCC)OCC.CCCC1(OC)CCCC[Si]1(OC)OC.CCO[Si](CCCCN)(OCC)OCC.
What is the InChIKey of [2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane?
The InChIKey is BECVIKKOVDOWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO7Si.C11H24O3Si.C10H25NO3Si/c1-5-16(20)21-13-14(18)12-17-15(19)10-9-11-25(22-6-2,23-7-3)24-8-4;1-5-8-11(12-2)9-6-7-10-15(11,13-3)14-4;1-4-12-15(13-5-2,14-6-3)10-8-7-9-11/h5,14,18H,1,6-13H2,2-4H3,(H,17,19);5-10H2,1-4H3;4-11H2,1-3H3.
What are the key properties of [2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane?
[2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane has a molecular weight of 845.31 g/mol, XLogP of 5.42, 30 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(4-triethoxysilylbutanoylamino)propyl] prop-2-enoate;4-triethoxysilylbutan-1-amine;1,1,2-trimethoxy-2-propylsilinane is sourced from PubChem (CID 175297530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).