4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid

C20H34N2O6 — CID 142461307

IUPAC4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid
SMILESCCCCCC1=NN(C(=O)CCOC(=O)CCC(=O)O)OC(CCCCC)C1
InChIInChI=1S/C20H34N2O6/c1-3-5-7-9-16-15-17(10-8-6-4-2)28-22(21-16)18(23)13-14-27-20(26)12-11-19(24)25/h17H,3-15H2,1-2H3,(H,24,25)
InChIKeyJBEPYVVJOHVLNQ-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.83
Rot. Bonds14

About 4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid

4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid (PubChem CID 142461307) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid
PubChem CID142461307
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Name4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid
SMILESCCCCCC1=NN(C(=O)CCOC(=O)CCC(=O)O)OC(CCCCC)C1
InChIInChI=1S/C20H34N2O6/c1-3-5-7-9-16-15-17(10-8-6-4-2)28-22(21-16)18(23)13-14-27-20(26)12-11-19(24)25/h17H,3-15H2,1-2H3,(H,24,25)
InChIKeyJBEPYVVJOHVLNQ-UHFFFAOYSA-N
XLogP3.83
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropyl] acetate
CID 142461308
[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
4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid
CID 142461302
3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid
CID 14616471
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecanoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 162774593
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
3-butanoyloxypropanoic acid;ethane
CID 159299960
2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate
CID 101288777

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid (CID 142461307) is 4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid is CCCCCC1=NN(C(=O)CCOC(=O)CCC(=O)O)OC(CCCCC)C1.
What is the InChIKey of 4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid?
The InChIKey is JBEPYVVJOHVLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-3-5-7-9-16-15-17(10-8-6-4-2)28-22(21-16)18(23)13-14-27-20(26)12-11-19(24)25/h17H,3-15H2,1-2H3,(H,24,25).
What are the key properties of 4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid?
4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid has a molecular weight of 398.50 g/mol, XLogP of 3.83, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid is sourced from PubChem (CID 142461307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).