7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid

C24H33N3O9 — CID 67378177

IUPAC7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid
SMILESO=C(O)C=CCCCCOc1nc(OCCCCC=CC(=O)O)nc(OCCCCC=CC(=O)O)n1
InChIInChI=1S/C24H33N3O9/c28-19(29)13-7-1-4-10-16-34-22-25-23(35-17-11-5-2-8-14-20(30)31)27-24(26-22)36-18-12-6-3-9-15-21(32)33/h7-9,13-15H,1-6,10-12,16-18H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyWHZRTIBFEKHJLB-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.44
Rot. Bonds21

About 7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid

7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid (PubChem CID 67378177) has the molecular formula C24H33N3O9 and a molecular weight of 507.54 g/mol. Its IUPAC name is 7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid.

Molecular Properties

Compound Name7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid
PubChem CID67378177
Molecular FormulaC24H33N3O9
Molecular Weight507.54 g/mol
Exact Mass507.22
IUPAC Name7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid
SMILESO=C(O)C=CCCCCOc1nc(OCCCCC=CC(=O)O)nc(OCCCCC=CC(=O)O)n1
InChIInChI=1S/C24H33N3O9/c28-19(29)13-7-1-4-10-16-34-22-25-23(35-17-11-5-2-8-14-20(30)31)27-24(26-22)36-18-12-6-3-9-15-21(32)33/h7-9,13-15H,1-6,10-12,16-18H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyWHZRTIBFEKHJLB-UHFFFAOYSA-N
XLogP3.44
TPSA178.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.44
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 7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid?
The IUPAC name of 7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid (CID 67378177) is 7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid.
What is the SMILES notation for 7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid?
The canonical SMILES for 7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid is O=C(O)C=CCCCCOc1nc(OCCCCC=CC(=O)O)nc(OCCCCC=CC(=O)O)n1.
What is the InChIKey of 7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid?
The InChIKey is WHZRTIBFEKHJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O9/c28-19(29)13-7-1-4-10-16-34-22-25-23(35-17-11-5-2-8-14-20(30)31)27-24(26-22)36-18-12-6-3-9-15-21(32)33/h7-9,13-15H,1-6,10-12,16-18H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid?
7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid has a molecular weight of 507.54 g/mol, XLogP of 3.44, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4,6-bis(6-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]hept-2-enoic acid is sourced from PubChem (CID 67378177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).