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

C16H26N2O5 — CID 18328709

IUPAC2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
SMILESCCCCCCCCCCC1(CC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C16H26N2O5/c1-2-3-4-5-6-7-8-9-10-16(11-12(19)20)13(21)17-15(23)18-14(16)22/h2-11H2,1H3,(H,19,20)(H2,17,18,21,22,23)
InChIKeyMXOHUQVGNQNABU-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.34
Rot. Bonds11

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

2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid (PubChem CID 18328709) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid.

Molecular Properties

Compound Name2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
PubChem CID18328709
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
SMILESCCCCCCCCCCC1(CC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C16H26N2O5/c1-2-3-4-5-6-7-8-9-10-16(11-12(19)20)13(21)17-15(23)18-14(16)22/h2-11H2,1H3,(H,19,20)(H2,17,18,21,22,23)
InChIKeyMXOHUQVGNQNABU-UHFFFAOYSA-N
XLogP2.34
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.34
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-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The IUPAC name of 2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid (CID 18328709) is 2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid.
What is the SMILES notation for 2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The canonical SMILES for 2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid is CCCCCCCCCCC1(CC(=O)O)C(=O)NC(=O)NC1=O.
What is the InChIKey of 2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The InChIKey is MXOHUQVGNQNABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-2-3-4-5-6-7-8-9-10-16(11-12(19)20)13(21)17-15(23)18-14(16)22/h2-11H2,1H3,(H,19,20)(H2,17,18,21,22,23).
What are the key properties of 2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid has a molecular weight of 326.39 g/mol, XLogP of 2.34, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-decyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid is sourced from PubChem (CID 18328709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).