1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione

C33H57N3O3 — CID 135325486

IUPAC1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCCCCCCCCn1c(=O)n(CCCCCCCCC=C)c(=O)n(CCCCCCCCC=C)c1=O
InChIInChI=1S/C33H57N3O3/c1-4-7-10-13-16-19-22-25-28-34-31(37)35(29-26-23-20-17-14-11-8-5-2)33(39)36(32(34)38)30-27-24-21-18-15-12-9-6-3/h4-6H,1-3,7-30H2
InChIKeyVAXNOJJOBZALPB-UHFFFAOYSA-N
MW543.84 g/mol
LogP7.92
Rot. Bonds27

About 1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 135325486) has the molecular formula C33H57N3O3 and a molecular weight of 543.84 g/mol. Its IUPAC name is 1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID135325486
Molecular FormulaC33H57N3O3
Molecular Weight543.84 g/mol
Exact Mass543.44
IUPAC Name1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCCCCCCCCn1c(=O)n(CCCCCCCCC=C)c(=O)n(CCCCCCCCC=C)c1=O
InChIInChI=1S/C33H57N3O3/c1-4-7-10-13-16-19-22-25-28-34-31(37)35(29-26-23-20-17-14-11-8-5-2)33(39)36(32(34)38)30-27-24-21-18-15-12-9-6-3/h4-6H,1-3,7-30H2
InChIKeyVAXNOJJOBZALPB-UHFFFAOYSA-N
XLogP7.92
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.84
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 155329209
1,3-bis(hex-5-enyl)benzimidazol-2-one
CID 155329274
1-undec-10-enylpyrrole-2,5-diol
CID 54078128
1-oct-7-enylpyrrole-2,5-dione
CID 175459396
1-undec-10-enylpyrrole-2,5-dione
CID 86066335
3-oct-7-enyl-1H-pyrimidine-2,4-dione
CID 169034521
heptadeca-1,16-diene
CID 6429392
heptacosa-1,26-diene
CID 58905535
1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 90337163
1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 12612565
O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate
CID 88761927

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione (CID 135325486) is 1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCCCCCCCCn1c(=O)n(CCCCCCCCC=C)c(=O)n(CCCCCCCCC=C)c1=O.
What is the InChIKey of 1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VAXNOJJOBZALPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N3O3/c1-4-7-10-13-16-19-22-25-28-34-31(37)35(29-26-23-20-17-14-11-8-5-2)33(39)36(32(34)38)30-27-24-21-18-15-12-9-6-3/h4-6H,1-3,7-30H2.
What are the key properties of 1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 543.84 g/mol, XLogP of 7.92, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(dec-9-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 135325486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).