[3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate

C35H62N4O8 — CID 158534634

IUPAC[3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate
SMILESCCCCCC1=NCC(CCCCC)ON1C(=O)CCOC(C)=O.CCCCCC1=NN(C(=O)CCOC(C)=O)OC(CCCC)C1
InChIInChI=1S/C18H32N2O4.C17H30N2O4/c1-4-6-8-10-16-14-19-17(11-9-7-5-2)20(24-16)18(22)12-13-23-15(3)21;1-4-6-8-9-15-13-16(10-7-5-2)23-19(18-15)17(21)11-12-22-14(3)20/h16H,4-14H2,1-3H3;16H,4-13H2,1-3H3
InChIKeyHNUDFEMUBZXZHE-UHFFFAOYSA-N
MW666.90 g/mol
LogP7.24
Rot. Bonds21

About [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate

[3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate (PubChem CID 158534634) has the molecular formula C35H62N4O8 and a molecular weight of 666.90 g/mol. Its IUPAC name is [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate
PubChem CID158534634
Molecular FormulaC35H62N4O8
Molecular Weight666.90 g/mol
Exact Mass666.46
IUPAC Name[3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate
SMILESCCCCCC1=NCC(CCCCC)ON1C(=O)CCOC(C)=O.CCCCCC1=NN(C(=O)CCOC(C)=O)OC(CCCC)C1
InChIInChI=1S/C18H32N2O4.C17H30N2O4/c1-4-6-8-10-16-14-19-17(11-9-7-5-2)20(24-16)18(22)12-13-23-15(3)21;1-4-6-8-9-15-13-16(10-7-5-2)23-19(18-15)17(21)11-12-22-14(3)20/h16H,4-14H2,1-3H3;16H,4-13H2,1-3H3
InChIKeyHNUDFEMUBZXZHE-UHFFFAOYSA-N
XLogP7.24
TPSA136.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate with MolForge

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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;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate?
The IUPAC name of [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate (CID 158534634) is [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate.
What is the SMILES notation for [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate?
The canonical SMILES for [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate is CCCCCC1=NCC(CCCCC)ON1C(=O)CCOC(C)=O.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;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate?
The InChIKey is HNUDFEMUBZXZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4.C17H30N2O4/c1-4-6-8-10-16-14-19-17(11-9-7-5-2)20(24-16)18(22)12-13-23-15(3)21;1-4-6-8-9-15-13-16(10-7-5-2)23-19(18-15)17(21)11-12-22-14(3)20/h16H,4-14H2,1-3H3;16H,4-13H2,1-3H3.
What are the key properties of [3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate?
[3-(6-butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate has a molecular weight of 666.90 g/mol, XLogP of 7.24, 21 rotatable bonds, 0 hydrogen bond donors, and 10 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;[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropyl] acetate is sourced from PubChem (CID 158534634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).