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

C18H32N2O4 — CID 142461308

IUPAC[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate
SMILESCCCCCC1=NN(C(=O)CCOC(C)=O)OC(CCCCC)C1
InChIInChI=1S/C18H32N2O4/c1-4-6-8-10-16-14-17(11-9-7-5-2)24-20(19-16)18(22)12-13-23-15(3)21/h17H,4-14H2,1-3H3
InChIKeyMEVISTLNNDZWRB-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.99
Rot. Bonds11

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

[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate (PubChem CID 142461308) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate
PubChem CID142461308
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate
SMILESCCCCCC1=NN(C(=O)CCOC(C)=O)OC(CCCCC)C1
InChIInChI=1S/C18H32N2O4/c1-4-6-8-10-16-14-17(11-9-7-5-2)24-20(19-16)18(22)12-13-23-15(3)21/h17H,4-14H2,1-3H3
InChIKeyMEVISTLNNDZWRB-UHFFFAOYSA-N
XLogP3.99
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.99
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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Related Compounds

Nocuolactylate E
CID 168010341
4-[3-(4,6-Dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxo-propoxy]-4-oxo-butanoic acid
CID 142461307
[3-(6-Butyl-4-pentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate
CID 142461306
[3-(4,6-Diethyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate
CID 153503921
[3-(4,6-Dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] 4-oxobutanoate
CID 155729257

Frequently Asked Questions

What is the IUPAC name of [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate?
The IUPAC name of [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate (CID 142461308) is [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate.
What is the SMILES notation for [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate?
The canonical SMILES for [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate is CCCCCC1=NN(C(=O)CCOC(C)=O)OC(CCCCC)C1.
What is the InChIKey of [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate?
The InChIKey is MEVISTLNNDZWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-4-6-8-10-16-14-17(11-9-7-5-2)24-20(19-16)18(22)12-13-23-15(3)21/h17H,4-14H2,1-3H3.
What are the key properties of [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate?
[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate has a molecular weight of 340.46 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate is sourced from PubChem (CID 142461308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).