4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid

C21H27N3O9 — CID 67377941

IUPAC4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid
SMILESC=C(CC(C)Oc1nc(OC(C)CC(=C)C(=O)O)nc(OC(C)CC(=C)C(=O)O)n1)C(=O)O
InChIInChI=1S/C21H27N3O9/c1-10(16(25)26)7-13(4)31-19-22-20(32-14(5)8-11(2)17(27)28)24-21(23-19)33-15(6)9-12(3)18(29)30/h13-15H,1-3,7-9H2,4-6H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyUKBIKMIYSROGFG-UHFFFAOYSA-N
MW465.46 g/mol
LogP2.27
Rot. Bonds15

About 4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid

4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid (PubChem CID 67377941) has the molecular formula C21H27N3O9 and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid.

Molecular Properties

Compound Name4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid
PubChem CID67377941
Molecular FormulaC21H27N3O9
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Name4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid
SMILESC=C(CC(C)Oc1nc(OC(C)CC(=C)C(=O)O)nc(OC(C)CC(=C)C(=O)O)n1)C(=O)O
InChIInChI=1S/C21H27N3O9/c1-10(16(25)26)7-13(4)31-19-22-20(32-14(5)8-11(2)17(27)28)24-21(23-19)33-15(6)9-12(3)18(29)30/h13-15H,1-3,7-9H2,4-6H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyUKBIKMIYSROGFG-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid?
The IUPAC name of 4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid (CID 67377941) is 4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid.
What is the SMILES notation for 4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid?
The canonical SMILES for 4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid is C=C(CC(C)Oc1nc(OC(C)CC(=C)C(=O)O)nc(OC(C)CC(=C)C(=O)O)n1)C(=O)O.
What is the InChIKey of 4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid?
The InChIKey is UKBIKMIYSROGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O9/c1-10(16(25)26)7-13(4)31-19-22-20(32-14(5)8-11(2)17(27)28)24-21(23-19)33-15(6)9-12(3)18(29)30/h13-15H,1-3,7-9H2,4-6H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid?
4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic 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 4-[[4,6-bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid is sourced from PubChem (CID 67377941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).