2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate

C22H36O9 — CID 162466321

IUPAC2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate
SMILESC=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)CCC
InChIInChI=1S/C22H36O9/c1-5-9-21(25)31-15-12-28-18-22(8-4,16-26-10-13-29-19(23)6-2)17-27-11-14-30-20(24)7-3/h6-7H,2-3,5,8-18H2,1,4H3
InChIKeyXCIFWIKREOIMQS-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.23
Rot. Bonds20

About 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate

2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate (PubChem CID 162466321) has the molecular formula C22H36O9 and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate.

Molecular Properties

Compound Name2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate
PubChem CID162466321
Molecular FormulaC22H36O9
Molecular Weight444.52 g/mol
Exact Mass444.24
IUPAC Name2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate
SMILESC=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)CCC
InChIInChI=1S/C22H36O9/c1-5-9-21(25)31-15-12-28-18-22(8-4,16-26-10-13-29-19(23)6-2)17-27-11-14-30-20(24)7-3/h6-7H,2-3,5,8-18H2,1,4H3
InChIKeyXCIFWIKREOIMQS-UHFFFAOYSA-N
XLogP2.23
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate
CID 89084261
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate
CID 58918751
2-[2-(2-hydroxypropoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
CID 122419849
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-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate
CID 165363783
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-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate
CID 162695042
2-[2-(2-hydroxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]propoxy]ethyl prop-2-enoate;bis(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 159661893
2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate
CID 90228001
2-[6-(2-prop-2-enoyloxyethoxy)hexoxy]ethyl propanoate
CID 153320146

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate?
The IUPAC name of 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate (CID 162466321) is 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate.
What is the SMILES notation for 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate?
The canonical SMILES for 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate is C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)CCC.
What is the InChIKey of 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate?
The InChIKey is XCIFWIKREOIMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O9/c1-5-9-21(25)31-15-12-28-18-22(8-4,16-26-10-13-29-19(23)6-2)17-27-11-14-30-20(24)7-3/h6-7H,2-3,5,8-18H2,1,4H3.
What are the key properties of 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate?
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate has a molecular weight of 444.52 g/mol, XLogP of 2.23, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate is sourced from PubChem (CID 162466321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).