1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C16H25N3O3 — CID 89280609

IUPAC1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCCC(C)(C)C)c1=O
InChIInChI=1S/C16H25N3O3/c1-6-10-17-13(20)18(11-7-2)15(22)19(14(17)21)12-8-9-16(3,4)5/h6-7H,1-2,8-12H2,3-5H3
InChIKeyDPAFHDIJDPTIMG-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.37
Rot. Bonds7

About 1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 89280609) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID89280609
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCCC(C)(C)C)c1=O
InChIInChI=1S/C16H25N3O3/c1-6-10-17-13(20)18(11-7-2)15(22)19(14(17)21)12-8-9-16(3,4)5/h6-7H,1-2,8-12H2,3-5H3
InChIKeyDPAFHDIJDPTIMG-UHFFFAOYSA-N
XLogP1.37
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 89280609) is 1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CCCC(C)(C)C)c1=O.
What is the InChIKey of 1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DPAFHDIJDPTIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-6-10-17-13(20)18(11-7-2)15(22)19(14(17)21)12-8-9-16(3,4)5/h6-7H,1-2,8-12H2,3-5H3.
What are the key properties of 1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 307.39 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 89280609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).