[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate

C20H34N2O5 — CID 155729257

IUPAC[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate
SMILESCCCCCC1=NN(C(=O)CCOC(=O)CCC=O)OC(CCCCC)C1
InChIInChI=1S/C20H34N2O5/c1-3-5-7-10-17-16-18(11-8-6-4-2)27-22(21-17)19(24)13-15-26-20(25)12-9-14-23/h14,18H,3-13,15-16H2,1-2H3
InChIKeyDJNVMADIMCITRN-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.95
Rot. Bonds14

About [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate

[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate (PubChem CID 155729257) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate.

Molecular Properties

Compound Name[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate
PubChem CID155729257
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Name[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate
SMILESCCCCCC1=NN(C(=O)CCOC(=O)CCC=O)OC(CCCCC)C1
InChIInChI=1S/C20H34N2O5/c1-3-5-7-10-17-16-18(11-8-6-4-2)27-22(21-17)19(24)13-15-26-20(25)12-9-14-23/h14,18H,3-13,15-16H2,1-2H3
InChIKeyDJNVMADIMCITRN-UHFFFAOYSA-N
XLogP3.95
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate?
The IUPAC name of [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate (CID 155729257) is [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate.
What is the SMILES notation for [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate?
The canonical SMILES for [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate is CCCCCC1=NN(C(=O)CCOC(=O)CCC=O)OC(CCCCC)C1.
What is the InChIKey of [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate?
The InChIKey is DJNVMADIMCITRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O5/c1-3-5-7-10-17-16-18(11-8-6-4-2)27-22(21-17)19(24)13-15-26-20(25)12-9-14-23/h14,18H,3-13,15-16H2,1-2H3.
What are the key properties of [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate?
[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate has a molecular weight of 382.50 g/mol, XLogP of 3.95, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate is sourced from PubChem (CID 155729257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).