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

C24H33N3O9 — CID 67378175

IUPAC6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid
SMILESC=C(CCCCOc1nc(OCCCCC(=C)C(=O)O)nc(OCCCCC(=C)C(=O)O)n1)C(=O)O
InChIInChI=1S/C24H33N3O9/c1-16(19(28)29)10-4-7-13-34-22-25-23(35-14-8-5-11-17(2)20(30)31)27-24(26-22)36-15-9-6-12-18(3)21(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyVMNCBZHKZROFFB-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.44
Rot. Bonds21

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

6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid (PubChem CID 67378175) has the molecular formula C24H33N3O9 and a molecular weight of 507.54 g/mol. Its IUPAC name is 6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid.

Molecular Properties

Compound Name6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid
PubChem CID67378175
Molecular FormulaC24H33N3O9
Molecular Weight507.54 g/mol
Exact Mass507.22
IUPAC Name6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid
SMILESC=C(CCCCOc1nc(OCCCCC(=C)C(=O)O)nc(OCCCCC(=C)C(=O)O)n1)C(=O)O
InChIInChI=1S/C24H33N3O9/c1-16(19(28)29)10-4-7-13-34-22-25-23(35-14-8-5-11-17(2)20(30)31)27-24(26-22)36-15-9-6-12-18(3)21(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyVMNCBZHKZROFFB-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid?
The IUPAC name of 6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid (CID 67378175) is 6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid.
What is the SMILES notation for 6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid?
The canonical SMILES for 6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid is C=C(CCCCOc1nc(OCCCCC(=C)C(=O)O)nc(OCCCCC(=C)C(=O)O)n1)C(=O)O.
What is the InChIKey of 6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid?
The InChIKey is VMNCBZHKZROFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O9/c1-16(19(28)29)10-4-7-13-34-22-25-23(35-14-8-5-11-17(2)20(30)31)27-24(26-22)36-15-9-6-12-18(3)21(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid?
6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic 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 6-[[4,6-bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid is sourced from PubChem (CID 67378175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).