5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid

C18H21N3O9 — CID 67378051

IUPAC5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid
SMILESO=C(O)C=CCCOc1nc(OCCC=CC(=O)O)nc(OCCC=CC(=O)O)n1
InChIInChI=1S/C18H21N3O9/c22-13(23)7-1-4-10-28-16-19-17(29-11-5-2-8-14(24)25)21-18(20-16)30-12-6-3-9-15(26)27/h1-3,7-9H,4-6,10-12H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyFTLPVJPVOJLLET-UHFFFAOYSA-N
MW423.38 g/mol
LogP1.10
Rot. Bonds15

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

5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid (PubChem CID 67378051) has the molecular formula C18H21N3O9 and a molecular weight of 423.38 g/mol. Its IUPAC name is 5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid.

Molecular Properties

Compound Name5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid
PubChem CID67378051
Molecular FormulaC18H21N3O9
Molecular Weight423.38 g/mol
Exact Mass423.13
IUPAC Name5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid
SMILESO=C(O)C=CCCOc1nc(OCCC=CC(=O)O)nc(OCCC=CC(=O)O)n1
InChIInChI=1S/C18H21N3O9/c22-13(23)7-1-4-10-28-16-19-17(29-11-5-2-8-14(24)25)21-18(20-16)30-12-6-3-9-15(26)27/h1-3,7-9H,4-6,10-12H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyFTLPVJPVOJLLET-UHFFFAOYSA-N
XLogP1.10
TPSA178.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 51.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid?
The IUPAC name of 5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid (CID 67378051) is 5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid.
What is the SMILES notation for 5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid?
The canonical SMILES for 5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid is O=C(O)C=CCCOc1nc(OCCC=CC(=O)O)nc(OCCC=CC(=O)O)n1.
What is the InChIKey of 5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid?
The InChIKey is FTLPVJPVOJLLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O9/c22-13(23)7-1-4-10-28-16-19-17(29-11-5-2-8-14(24)25)21-18(20-16)30-12-6-3-9-15(26)27/h1-3,7-9H,4-6,10-12H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid?
5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid has a molecular weight of 423.38 g/mol, XLogP of 1.10, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis(4-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid is sourced from PubChem (CID 67378051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).