[3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate

C17H30N2O4 — CID 142461306

IUPAC[3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate
SMILESCCCCCC1=NN(C(=O)CCOC(C)=O)OC(CCCC)C1
InChIInChI=1S/C17H30N2O4/c1-4-6-8-9-15-13-16(10-7-5-2)23-19(18-15)17(21)11-12-22-14(3)20/h16H,4-13H2,1-3H3
InChIKeyVLTBDTJTCXAUPS-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.60
Rot. Bonds10

About [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate

[3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate (PubChem CID 142461306) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate
PubChem CID142461306
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name[3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate
SMILESCCCCCC1=NN(C(=O)CCOC(C)=O)OC(CCCC)C1
InChIInChI=1S/C17H30N2O4/c1-4-6-8-9-15-13-16(10-7-5-2)23-19(18-15)17(21)11-12-22-14(3)20/h16H,4-13H2,1-3H3
InChIKeyVLTBDTJTCXAUPS-UHFFFAOYSA-N
XLogP3.60
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate?
The IUPAC name of [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate (CID 142461306) is [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate.
What is the SMILES notation for [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate?
The canonical SMILES for [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate is CCCCCC1=NN(C(=O)CCOC(C)=O)OC(CCCC)C1.
What is the InChIKey of [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate?
The InChIKey is VLTBDTJTCXAUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-4-6-8-9-15-13-16(10-7-5-2)23-19(18-15)17(21)11-12-22-14(3)20/h16H,4-13H2,1-3H3.
What are the key properties of [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate?
[3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate has a molecular weight of 326.44 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate is sourced from PubChem (CID 142461306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).