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

C18H21N3O9 — CID 67378050

IUPAC4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid
SMILESC=C(CCOc1nc(OCCC(=C)C(=O)O)nc(OCCC(=C)C(=O)O)n1)C(=O)O
InChIInChI=1S/C18H21N3O9/c1-10(13(22)23)4-7-28-16-19-17(29-8-5-11(2)14(24)25)21-18(20-16)30-9-6-12(3)15(26)27/h1-9H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyDCNIMGUMPIFZDV-UHFFFAOYSA-N
MW423.38 g/mol
LogP1.10
Rot. Bonds15

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

4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid (PubChem CID 67378050) has the molecular formula C18H21N3O9 and a molecular weight of 423.38 g/mol. Its IUPAC name is 4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid
PubChem CID67378050
Molecular FormulaC18H21N3O9
Molecular Weight423.38 g/mol
Exact Mass423.13
IUPAC Name4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid
SMILESC=C(CCOc1nc(OCCC(=C)C(=O)O)nc(OCCC(=C)C(=O)O)n1)C(=O)O
InChIInChI=1S/C18H21N3O9/c1-10(13(22)23)4-7-28-16-19-17(29-8-5-11(2)14(24)25)21-18(20-16)30-9-6-12(3)15(26)27/h1-9H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyDCNIMGUMPIFZDV-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid with MolForge

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Related Compounds

4-[[4,6-Bis(4-carboxypent-4-en-2-yloxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenepentanoic acid
CID 67377941
(E)-5-[[4,6-bis[(E)-4-carboxypent-3-enoxy]-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid
CID 67378146
5-[[4,6-Bis(4-carboxypent-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylpent-2-enoic acid
CID 67378147
6-[[4,6-Bis(5-carboxyhex-5-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenehexanoic acid
CID 67378175
4-[[4,6-Bis(3-carboxy-2-methylbut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-3-methyl-2-methylidenebutanoic acid
CID 67378452

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid?
The IUPAC name of 4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid (CID 67378050) is 4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid.
What is the SMILES notation for 4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid?
The canonical SMILES for 4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid is C=C(CCOc1nc(OCCC(=C)C(=O)O)nc(OCCC(=C)C(=O)O)n1)C(=O)O.
What is the InChIKey of 4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid?
The InChIKey is DCNIMGUMPIFZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O9/c1-10(13(22)23)4-7-28-16-19-17(29-8-5-11(2)14(24)25)21-18(20-16)30-9-6-12(3)15(26)27/h1-9H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid?
4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic 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 4-[[4,6-bis(3-carboxybut-3-enoxy)-1,3,5-triazin-2-yl]oxy]-2-methylidenebutanoic acid is sourced from PubChem (CID 67378050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).