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Ethyl 2-[4,6-bis(2-hydroxyethyl)-1,3,5,2,4,6-trioxatriazinan-2-yl]prop-2-enoate

PubChem CID
3086280
Structure
Ethyl 2-[4,6-bis(2-hydroxyethyl)-1,3,5,2,4,6-trioxatriazinan-2-yl]prop-2-enoate_small.png
Ethyl 2-[4,6-bis(2-hydroxyethyl)-1,3,5,2,4,6-trioxatriazinan-2-yl]prop-2-enoate_3D_Structure.png
Molecular Formula
Molecular Weight
279.25 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethyl 2-[4,6-bis(2-hydroxyethyl)-1,3,5,2,4,6-trioxatriazinan-2-yl]prop-2-enoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[4,6-bis(2-hydroxyethyl)-1,3,5,2,4,6-trioxatriazinan-2-yl]prop-2-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C9H17N3O7/c1-3-16-9(15)8(2)12-18-10(4-6-13)17-11(19-12)5-7-14/h13-14H,2-7H2,1H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

QOCDNOIQGGQMDW-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCOC(=O)C(=C)N1ON(ON(O1)CCO)CCO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H17N3O7
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

88379-83-3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.25 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
279.10664989 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
279.10664989 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
104 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
300
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

5 Classification

5.1 ChemIDplus

6 Information Sources

  1. ChemIDplus
    2-Propenoic acid, 2-(tetrahydro-3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazin-1(2H)-yl)ethyl ester
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0088379833
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. PubChem
CONTENTS