bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine

C21H27N3O7 — CID 70588479

IUPACbis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine
SMILESC=CCOC(=O)CC(=O)OCC=C.C=CCOc1nc(OCC=C)nc(OCC=C)n1
InChIInChI=1S/C12H15N3O3.C9H12O4/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3;1-3-5-12-8(10)7-9(11)13-6-4-2/h4-6H,1-3,7-9H2;3-4H,1-2,5-7H2
InChIKeyBUNCWLFCDKQLPU-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.40
Rot. Bonds15

About bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine

bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine (PubChem CID 70588479) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine.

Molecular Properties

Compound Namebis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine
PubChem CID70588479
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Namebis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine
SMILESC=CCOC(=O)CC(=O)OCC=C.C=CCOc1nc(OCC=C)nc(OCC=C)n1
InChIInChI=1S/C12H15N3O3.C9H12O4/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3;1-3-5-12-8(10)7-9(11)13-6-4-2/h4-6H,1-3,7-9H2;3-4H,1-2,5-7H2
InChIKeyBUNCWLFCDKQLPU-UHFFFAOYSA-N
XLogP2.40
TPSA118.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

magnesium;bis(prop-2-enyl) propanedioate;hydride
CID 173327866
2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]ethanol
CID 19894488
bis(prop-2-enyl) propanedioate;deca-1,9-diene
CID 174429542
azane;prop-2-enyl but-3-enoate
CID 88514758
prop-2-enyl 4-hydroxy-3-methylbut-3-enoate
CID 173153016
(4-prop-2-enoxy-1,3,5-triazin-2-yl) prop-2-enoate
CID 175149649
bis(prop-2-enyl) 3-aminohex-3-enedioate
CID 139710356
4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid
CID 164932522
2-chloro-4-ethoxy-6-prop-2-enoxy-1,3,5-triazine
CID 62857200
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
azane;prop-2-enyl propanoate
CID 87729437
N-ethyl-4-methoxy-6-prop-2-enoxy-1,3,5-triazin-2-amine
CID 80868544

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine?
The IUPAC name of bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine (CID 70588479) is bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine.
What is the SMILES notation for bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine?
The canonical SMILES for bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine is C=CCOC(=O)CC(=O)OCC=C.C=CCOc1nc(OCC=C)nc(OCC=C)n1.
What is the InChIKey of bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine?
The InChIKey is BUNCWLFCDKQLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3.C9H12O4/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3;1-3-5-12-8(10)7-9(11)13-6-4-2/h4-6H,1-3,7-9H2;3-4H,1-2,5-7H2.
What are the key properties of bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine?
bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine has a molecular weight of 433.46 g/mol, XLogP of 2.40, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) propanedioate;2,4,6-tris(prop-2-enoxy)-1,3,5-triazine is sourced from PubChem (CID 70588479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).