ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate

C29H51NO9 — CID 155123449

IUPACethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate
SMILESC=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COC(CN(CCCC)CCCC)C(=O)OCC
InChIInChI=1S/C29H51NO9/c1-7-13-15-30(16-14-8-2)21-25(28(33)36-12-6)39-24-29(11-5,22-34-17-19-37-26(31)9-3)23-35-18-20-38-27(32)10-4/h9-10,25H,3-4,7-8,11-24H2,1-2,5-6H3
InChIKeyQMBLQYROJSABHG-UHFFFAOYSA-N
MW557.73 g/mol
LogP3.72
Rot. Bonds26

About ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate

ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate (PubChem CID 155123449) has the molecular formula C29H51NO9 and a molecular weight of 557.73 g/mol. Its IUPAC name is ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate
PubChem CID155123449
Molecular FormulaC29H51NO9
Molecular Weight557.73 g/mol
Exact Mass557.36
IUPAC Nameethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate
SMILESC=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COC(CN(CCCC)CCCC)C(=O)OCC
InChIInChI=1S/C29H51NO9/c1-7-13-15-30(16-14-8-2)21-25(28(33)36-12-6)39-24-29(11-5,22-34-17-19-37-26(31)9-3)23-35-18-20-38-27(32)10-4/h9-10,25H,3-4,7-8,11-24H2,1-2,5-6H3
InChIKeyQMBLQYROJSABHG-UHFFFAOYSA-N
XLogP3.72
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.73
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate
CID 162466321
2-[2-(2-hydroxypropoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
CID 122419849
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate
CID 58918751
2-[3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 59702805
2-(2-ethoxyethoxy)ethyl prop-2-enoate;pentyl prop-2-enoate
CID 174792741
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 11083788
2-docosoxyethyl prop-2-enoate
CID 87118947
2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate
CID 89084261
1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate
CID 158595548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate?
The IUPAC name of ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate (CID 155123449) is ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate.
What is the SMILES notation for ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate?
The canonical SMILES for ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate is C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COC(CN(CCCC)CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate?
The InChIKey is QMBLQYROJSABHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO9/c1-7-13-15-30(16-14-8-2)21-25(28(33)36-12-6)39-24-29(11-5,22-34-17-19-37-26(31)9-3)23-35-18-20-38-27(32)10-4/h9-10,25H,3-4,7-8,11-24H2,1-2,5-6H3.
What are the key properties of ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate?
ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate has a molecular weight of 557.73 g/mol, XLogP of 3.72, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]-3-(dibutylamino)propanoate is sourced from PubChem (CID 155123449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).