(4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate

C13H21N3O4 — CID 10731685

IUPAC(4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate
SMILESCCCCCCCC(=O)Oc1nc(OC)nc(OC)n1
InChIInChI=1S/C13H21N3O4/c1-4-5-6-7-8-9-10(17)20-13-15-11(18-2)14-12(16-13)19-3/h4-9H2,1-3H3
InChIKeyRHQUKVNEBXCKCT-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.15
Rot. Bonds9

About (4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate

(4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate (PubChem CID 10731685) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate.

Molecular Properties

Compound Name(4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate
PubChem CID10731685
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate
SMILESCCCCCCCC(=O)Oc1nc(OC)nc(OC)n1
InChIInChI=1S/C13H21N3O4/c1-4-5-6-7-8-9-10(17)20-13-15-11(18-2)14-12(16-13)19-3/h4-9H2,1-3H3
InChIKeyRHQUKVNEBXCKCT-UHFFFAOYSA-N
XLogP2.15
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate?
The IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate (CID 10731685) is (4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate.
What is the SMILES notation for (4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate?
The canonical SMILES for (4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate is CCCCCCCC(=O)Oc1nc(OC)nc(OC)n1.
What is the InChIKey of (4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate?
The InChIKey is RHQUKVNEBXCKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-4-5-6-7-8-9-10(17)20-13-15-11(18-2)14-12(16-13)19-3/h4-9H2,1-3H3.
What are the key properties of (4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate?
(4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate has a molecular weight of 283.33 g/mol, XLogP of 2.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxy-1,3,5-triazin-2-yl) octanoate is sourced from PubChem (CID 10731685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).