(2-Ethyl-2-((1-oxo-3-((1-oxo-2-propenyl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-3,1-propanediyl)) acrylate
PubChem CID
3086211
Structure
Molecular Formula
Synonyms
- 85412-54-0
- (2-Ethyl-2-((1-oxo-3-((1-oxo-2-propenyl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-3,1-propanediyl)) acrylate
- [2-Ethyl-2-[[1-oxo-3-[(1-oxo-2-propenyl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)] acrylate
- SCHEMBL1562777
- DTXSID6072920
Molecular Weight
512.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-09
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C24H32O12/c1-5-18(25)31-12-9-21(28)34-15-24(8-4,16-35-22(29)10-13-32-19(26)6-2)17-36-23(30)11-14-33-20(27)7-3/h5-7H,1-3,8-17H2,4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
WRLPYDYTKWCNDU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCC(COC(=O)CCOC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)CCOC(=O)C=C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C24H32O12
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 85412-54-0
- (2-Ethyl-2-((1-oxo-3-((1-oxo-2-propenyl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-3,1-propanediyl)) acrylate
- [2-Ethyl-2-[[1-oxo-3-[(1-oxo-2-propenyl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)] acrylate
- SCHEMBL1562777
- DTXSID6072920
- WRLPYDYTKWCNDU-UHFFFAOYSA-N
- 2-Propenoic acid, (2-ethyl-2-((1-oxo-3-((1-oxo-2-propenyl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-3,1-propanediyl)) ester
- 2-Propenoic acid, 1,1'-((2-ethyl-2-((1-oxo-3-((1-oxo-2-propen-1-yl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-3,1-propanediyl))) ester
- ((2-(((3-(Acryloyloxy)propanoyl)oxy)methyl)-2-ethylpropane-1,3-diyl)bis(oxy))bis(3-oxopropane-3,1-diyl) diacrylate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
512.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
25
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
512.18937645 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
512.18937645 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
158 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
711
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
EPA TSCA Commercial Activity Status
2-Propenoic acid, 1,1'-[[2-ethyl-2-[[1-oxo-3-[(1-oxo-2-propen-1-yl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)]] ester: INACTIVE
EPA TSCA Regulatory Flag
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WRLPYDYTKWCNDU-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/1,1′-[[2-Ethyl-2-[[1-oxo-3-[(1-oxo-2-propen-1-yl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)]] di-2-propenoatehttps://commonchemistry.cas.org/detail?cas_rn=85412-54-0
- ChemIDplus2-Propenoic acid, 1,1'-((2-ethyl-2-((1-oxo-3-((1-oxo-2-propen-1-yl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-3,1-propanediyl))) esterhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0085412540ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCA2-Propenoic acid, 1,1'-[[2-ethyl-2-[[1-oxo-3-[(1-oxo-2-propen-1-yl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)]] esterhttps://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSTox[2-Ethyl-2-[[1-oxo-3-[(1-oxo-2-propenyl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)] acrylatehttps://comptox.epa.gov/dashboard/DTXSID6072920CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBasebeta-ACRYLOXYPROPIONIC ACID ESTER TRIMETHYLOL PROPANEhttps://spectrabase.com/spectrum/IjWuRIcneZTbeta-ACRYLOXYPROPIONIC ACID ESTER TRIMETHYLOL PROPANEhttps://spectrabase.com/spectrum/BDk3fRbjnUP
- Wikidata[2-Ethyl-2-[[1-oxo-3-[(1-oxo-2-propenyl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)] acrylatehttps://www.wikidata.org/wiki/Q82001222
- PubChem
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388993515https://pubchem.ncbi.nlm.nih.gov/substance/388993515
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