2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid

C14H22N2O5 — CID 18328712

IUPAC2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
SMILESCCCCCCCCC1(CC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H22N2O5/c1-2-3-4-5-6-7-8-14(9-10(17)18)11(19)15-13(21)16-12(14)20/h2-9H2,1H3,(H,17,18)(H2,15,16,19,20,21)
InChIKeyPJFDJNHVADUPMX-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.56
Rot. Bonds9

About 2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid

2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid (PubChem CID 18328712) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid.

Molecular Properties

Compound Name2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
PubChem CID18328712
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
SMILESCCCCCCCCC1(CC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H22N2O5/c1-2-3-4-5-6-7-8-14(9-10(17)18)11(19)15-13(21)16-12(14)20/h2-9H2,1H3,(H,17,18)(H2,15,16,19,20,21)
InChIKeyPJFDJNHVADUPMX-UHFFFAOYSA-N
XLogP1.56
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The IUPAC name of 2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid (CID 18328712) is 2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid.
What is the SMILES notation for 2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The canonical SMILES for 2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid is CCCCCCCCC1(CC(=O)O)C(=O)NC(=O)NC1=O.
What is the InChIKey of 2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The InChIKey is PJFDJNHVADUPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-2-3-4-5-6-7-8-14(9-10(17)18)11(19)15-13(21)16-12(14)20/h2-9H2,1H3,(H,17,18)(H2,15,16,19,20,21).
What are the key properties of 2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid has a molecular weight of 298.34 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid is sourced from PubChem (CID 18328712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).