4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid

C21H27N3O9 — CID 67378452

IUPAC4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)COc1nc(OCC(C)C(=C)C(=O)O)nc(OCC(C)C(=C)C(=O)O)n1
InChIInChI=1S/C21H27N3O9/c1-10(13(4)16(25)26)7-31-19-22-20(32-8-11(2)14(5)17(27)28)24-21(23-19)33-9-12(3)15(6)18(29)30/h10-12H,4-9H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyOLLJHYKCUZOPGR-UHFFFAOYSA-N
MW465.46 g/mol
LogP1.84
Rot. Bonds15

About 4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid

4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid (PubChem CID 67378452) has the molecular formula C21H27N3O9 and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid
PubChem CID67378452
Molecular FormulaC21H27N3O9
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Name4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)COc1nc(OCC(C)C(=C)C(=O)O)nc(OCC(C)C(=C)C(=O)O)n1
InChIInChI=1S/C21H27N3O9/c1-10(13(4)16(25)26)7-31-19-22-20(32-8-11(2)14(5)17(27)28)24-21(23-19)33-9-12(3)15(6)18(29)30/h10-12H,4-9H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyOLLJHYKCUZOPGR-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid?
The IUPAC name of 4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid (CID 67378452) is 4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid.
What is the SMILES notation for 4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid?
The canonical SMILES for 4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid is C=C(C(=O)O)C(C)COc1nc(OCC(C)C(=C)C(=O)O)nc(OCC(C)C(=C)C(=O)O)n1.
What is the InChIKey of 4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid?
The InChIKey is OLLJHYKCUZOPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O9/c1-10(13(4)16(25)26)7-31-19-22-20(32-8-11(2)14(5)17(27)28)24-21(23-19)33-9-12(3)15(6)18(29)30/h10-12H,4-9H2,1-3H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid?
4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid has a molecular weight of 465.46 g/mol, XLogP of 1.84, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid is sourced from PubChem (CID 67378452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).