1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione

C13H17N3O3 — CID 89284345

IUPAC1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCC(CC=C)(C(=C)C)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H17N3O3/c1-5-7-13(8-6-2,9(3)4)16-11(18)14-10(17)15-12(16)19/h5-6H,1-3,7-8H2,4H3,(H2,14,15,17,18,19)
InChIKeyMTDOKTUPDOQQHV-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.65
Rot. Bonds6

About 1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione

1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 89284345) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione
PubChem CID89284345
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCC(CC=C)(C(=C)C)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H17N3O3/c1-5-7-13(8-6-2,9(3)4)16-11(18)14-10(17)15-12(16)19/h5-6H,1-3,7-8H2,4H3,(H2,14,15,17,18,19)
InChIKeyMTDOKTUPDOQQHV-UHFFFAOYSA-N
XLogP0.65
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione (CID 89284345) is 1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione is C=CCC(CC=C)(C(=C)C)n1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is MTDOKTUPDOQQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-5-7-13(8-6-2,9(3)4)16-11(18)14-10(17)15-12(16)19/h5-6H,1-3,7-8H2,4H3,(H2,14,15,17,18,19).
What are the key properties of 1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione?
1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 263.30 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-1-en-2-ylhepta-1,6-dien-4-yl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 89284345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).