2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate

C28H51NO12Si — CID 58918751

IUPAC2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate
SMILESC=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)CCN(C)CCC[Si](OC)(OC)OC
InChIInChI=1S/C28H51NO12Si/c1-8-25(30)39-18-15-36-22-28(10-3,23-37-16-19-40-26(31)9-2)24-38-17-20-41-27(32)12-14-29(4)13-11-21-42(33-5,34-6)35-7/h8-9H,1-2,10-24H2,3-7H3
InChIKeyLCOCKHFNEJLGQP-UHFFFAOYSA-N
MW621.80 g/mol
LogP2.02
Rot. Bonds28

About 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate

2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate (PubChem CID 58918751) has the molecular formula C28H51NO12Si and a molecular weight of 621.80 g/mol. Its IUPAC name is 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate.

Molecular Properties

Compound Name2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate
PubChem CID58918751
Molecular FormulaC28H51NO12Si
Molecular Weight621.80 g/mol
Exact Mass621.32
IUPAC Name2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate
SMILESC=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)CCN(C)CCC[Si](OC)(OC)OC
InChIInChI=1S/C28H51NO12Si/c1-8-25(30)39-18-15-36-22-28(10-3,23-37-16-19-40-26(31)9-2)24-38-17-20-41-27(32)12-14-29(4)13-11-21-42(33-5,34-6)35-7/h8-9H,1-2,10-24H2,3-7H3
InChIKeyLCOCKHFNEJLGQP-UHFFFAOYSA-N
XLogP2.02
TPSA137.52 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.80
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate
CID 162466321
2-[2-(2-trimethoxysilylethoxy)ethoxy]ethyl prop-2-enoate
CID 171586967
2-[2-[2-[2-[2-[2-[2,2-bis[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 173016029
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;2-[2-(2-hydroxyethoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
CID 158223909
2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate
CID 89084261
2-[3-[ethoxy(dimethoxy)silyl]propoxy]ethyl prop-2-enoate
CID 141313483
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468
3-[3-(2-trimethoxysilylethoxy)propoxy]propyl prop-2-enoate
CID 171586982
2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate
CID 168787203
2-[2-(2-hydroxypropoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
CID 122419849
ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate
CID 155123449
3-trimethoxysilylpropyl prop-2-enoate;hydrate
CID 141437630

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate?
The IUPAC name of 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate (CID 58918751) is 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate.
What is the SMILES notation for 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate?
The canonical SMILES for 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate is C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)CCN(C)CCC[Si](OC)(OC)OC.
What is the InChIKey of 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate?
The InChIKey is LCOCKHFNEJLGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO12Si/c1-8-25(30)39-18-15-36-22-28(10-3,23-37-16-19-40-26(31)9-2)24-38-17-20-41-27(32)12-14-29(4)13-11-21-42(33-5,34-6)35-7/h8-9H,1-2,10-24H2,3-7H3.
What are the key properties of 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate?
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate has a molecular weight of 621.80 g/mol, XLogP of 2.02, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate is sourced from PubChem (CID 58918751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).