5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal

C16H24N2O4 — CID 57097105

IUPAC5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal
SMILESCC1CCCC(C2(CCCCC=O)C(=O)NC(=O)NC2=O)C1
InChIInChI=1S/C16H24N2O4/c1-11-6-5-7-12(10-11)16(8-3-2-4-9-19)13(20)17-15(22)18-14(16)21/h9,11-12H,2-8,10H2,1H3,(H2,17,18,20,21,22)
InChIKeyJLMYBKPMEHWIIC-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.92
Rot. Bonds6

About 5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal

5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal (PubChem CID 57097105) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal.

Molecular Properties

Compound Name5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal
PubChem CID57097105
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal
SMILESCC1CCCC(C2(CCCCC=O)C(=O)NC(=O)NC2=O)C1
InChIInChI=1S/C16H24N2O4/c1-11-6-5-7-12(10-11)16(8-3-2-4-9-19)13(20)17-15(22)18-14(16)21/h9,11-12H,2-8,10H2,1H3,(H2,17,18,20,21,22)
InChIKeyJLMYBKPMEHWIIC-UHFFFAOYSA-N
XLogP1.92
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal?
The IUPAC name of 5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal (CID 57097105) is 5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal.
What is the SMILES notation for 5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal?
The canonical SMILES for 5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal is CC1CCCC(C2(CCCCC=O)C(=O)NC(=O)NC2=O)C1.
What is the InChIKey of 5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal?
The InChIKey is JLMYBKPMEHWIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11-6-5-7-12(10-11)16(8-3-2-4-9-19)13(20)17-15(22)18-14(16)21/h9,11-12H,2-8,10H2,1H3,(H2,17,18,20,21,22).
What are the key properties of 5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal?
5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal has a molecular weight of 308.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-methylcyclohexyl)-2,4,6-trioxo-1,3-diazinan-5-yl]pentanal is sourced from PubChem (CID 57097105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).