1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione

C15H21N3O4 — CID 20568179

IUPAC1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESC/C=C/Cn1c(=O)n(C/C=C/C)c(=O)n(CC2OC2C)c1=O
InChIInChI=1S/C15H21N3O4/c1-4-6-8-16-13(19)17(9-7-5-2)15(21)18(14(16)20)10-12-11(3)22-12/h4-7,11-12H,8-10H2,1-3H3/b6-4+,7-5+
InChIKeyPRPQCXYYWZMRIA-YDFGWWAZSA-N
MW307.35 g/mol
LogP0.11
Rot. Bonds6

About 1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione

1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 20568179) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID20568179
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESC/C=C/Cn1c(=O)n(C/C=C/C)c(=O)n(CC2OC2C)c1=O
InChIInChI=1S/C15H21N3O4/c1-4-6-8-16-13(19)17(9-7-5-2)15(21)18(14(16)20)10-12-11(3)22-12/h4-7,11-12H,8-10H2,1-3H3/b6-4+,7-5+
InChIKeyPRPQCXYYWZMRIA-YDFGWWAZSA-N
XLogP0.11
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 20568179) is 1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione is C/C=C/Cn1c(=O)n(C/C=C/C)c(=O)n(CC2OC2C)c1=O.
What is the InChIKey of 1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PRPQCXYYWZMRIA-YDFGWWAZSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-4-6-8-16-13(19)17(9-7-5-2)15(21)18(14(16)20)10-12-11(3)22-12/h4-7,11-12H,8-10H2,1-3H3/b6-4+,7-5+.
What are the key properties of 1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 307.35 g/mol, XLogP of 0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-but-2-enyl]-5-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20568179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).