(E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid

C21H27N3O9 — CID 67378146

IUPAC(E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid
SMILESC/C(=C\CCOc1nc(OCC/C=C(\C)C(=O)O)nc(OCC/C=C(\C)C(=O)O)n1)C(=O)O
InChIInChI=1S/C21H27N3O9/c1-13(16(25)26)7-4-10-31-19-22-20(32-11-5-8-14(2)17(27)28)24-21(23-19)33-12-6-9-15(3)18(29)30/h7-9H,4-6,10-12H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)/b13-7+,14-8+,15-9+
InChIKeyYHVLGRTYDGLGGR-ZOWBABNGSA-N
MW465.46 g/mol
LogP2.27
Rot. Bonds15

About (E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid

(E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid (PubChem CID 67378146) has the molecular formula C21H27N3O9 and a molecular weight of 465.46 g/mol. Its IUPAC name is (E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid
PubChem CID67378146
Molecular FormulaC21H27N3O9
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Name(E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid
SMILESC/C(=C\CCOc1nc(OCC/C=C(\C)C(=O)O)nc(OCC/C=C(\C)C(=O)O)n1)C(=O)O
InChIInChI=1S/C21H27N3O9/c1-13(16(25)26)7-4-10-31-19-22-20(32-11-5-8-14(2)17(27)28)24-21(23-19)33-12-6-9-15(3)18(29)30/h7-9H,4-6,10-12H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)/b13-7+,14-8+,15-9+
InChIKeyYHVLGRTYDGLGGR-ZOWBABNGSA-N
XLogP2.27
TPSA178.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid
CID 67377855
5-[[4,6-Bis(5-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]hex-2-enoic acid
CID 67377944
4-[[4,6-Bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid
CID 67378050
5-[[4,6-Bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid
CID 67378051
5-[[4,6-Bis(4-carboxypent-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid
CID 67378147
7-[[4,6-Bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid
CID 67378177
4-[[4,6-Bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid
CID 67378452
5-[[4,6-Bis(4-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-4-methylpent-2-enoic acid
CID 67378454
(3,11-Dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate;ethanol
CID 71114843
(4,10-Dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol
CID 71114886
(3,11-Dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate
CID 71114844
(4,10-Dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate
CID 71114887

Frequently Asked Questions

What is the IUPAC name of (E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid (CID 67378146) is (E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid is C/C(=C\CCOc1nc(OCC/C=C(\C)C(=O)O)nc(OCC/C=C(\C)C(=O)O)n1)C(=O)O.
What is the InChIKey of (E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid?
The InChIKey is YHVLGRTYDGLGGR-ZOWBABNGSA-N. The full InChI is InChI=1S/C21H27N3O9/c1-13(16(25)26)7-4-10-31-19-22-20(32-11-5-8-14(2)17(27)28)24-21(23-19)33-12-6-9-15(3)18(29)30/h7-9H,4-6,10-12H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)/b13-7+,14-8+,15-9+.
What are the key properties of (E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid?
(E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid has a molecular weight of 465.46 g/mol, XLogP of 2.27, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid is sourced from PubChem (CID 67378146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).