2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate

C18H23N3O9 — CID 20589073

About 2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate

2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate (PubChem CID 20589073) has the molecular formula C18H23N3O9 and a molecular weight of 425.39 g/mol. Its IUPAC name is 2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate.

Molecular Properties

• Compound Name: 2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate
• PubChem CID: 20589073
• Molecular Formula: C18H23N3O9
• Molecular Weight: 425.39 g/mol
• Exact Mass: 425.14
• IUPAC Name: 2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate
• SMILES: C=CC(=O)OCCn1c(=O)n(CCOC(=O)CC)c(=O)n(CC(O)C(=O)C=C)c1=O
• InChI: InChI=1S/C18H23N3O9/c1-4-12(22)13(23)11-21-17(27)19(7-9-29-14(24)5-2)16(26)20(18(21)28)8-10-30-15(25)6-3/h4-5,13,23H,1-2,6-11H2,3H3
• InChIKey: YQHDWKYDEVFLPT-UHFFFAOYSA-N
• XLogP: -2.03
• TPSA: 155.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.39
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate?

The IUPAC name of 2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate (CID 20589073) is 2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate.

What is the SMILES notation for 2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate?

The canonical SMILES for 2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate is C=CC(=O)OCCn1c(=O)n(CCOC(=O)CC)c(=O)n(CC(O)C(=O)C=C)c1=O.

What is the InChIKey of 2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate?

The InChIKey is YQHDWKYDEVFLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O9/c1-4-12(22)13(23)11-21-17(27)19(7-9-29-14(24)5-2)16(26)20(18(21)28)8-10-30-15(25)6-3/h4-5,13,23H,1-2,6-11H2,3H3.

What are the key properties of 2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate?

2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate has a molecular weight of 425.39 g/mol, XLogP of -2.03, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate is sourced from PubChem (CID 20589073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).