3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione

C14H24N2O4 — CID 23524566

IUPAC3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione
SMILESCC(C)CC1NC(=O)COC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C14H24N2O4/c1-8(2)5-10-13(18)16-11(6-9(3)4)14(19)20-7-12(17)15-10/h8-11H,5-7H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyBHHGQSAQBMXBGU-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.61
Rot. Bonds4

About 3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione

3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione (PubChem CID 23524566) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione.

Molecular Properties

Compound Name3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione
PubChem CID23524566
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione
SMILESCC(C)CC1NC(=O)COC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C14H24N2O4/c1-8(2)5-10-13(18)16-11(6-9(3)4)14(19)20-7-12(17)15-10/h8-11H,5-7H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyBHHGQSAQBMXBGU-UHFFFAOYSA-N
XLogP0.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione?
The IUPAC name of 3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione (CID 23524566) is 3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione.
What is the SMILES notation for 3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione?
The canonical SMILES for 3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione is CC(C)CC1NC(=O)COC(=O)C(CC(C)C)NC1=O.
What is the InChIKey of 3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione?
The InChIKey is BHHGQSAQBMXBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-8(2)5-10-13(18)16-11(6-9(3)4)14(19)20-7-12(17)15-10/h8-11H,5-7H2,1-4H3,(H,15,17)(H,16,18).
What are the key properties of 3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione?
3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione has a molecular weight of 284.36 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione is sourced from PubChem (CID 23524566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).