dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium

C14H24NO6+ — CID 162501246

IUPACdimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium
SMILESCC(=O)CC(=O)OCC[N+](C)(C)CCOC(=O)CC(C)=O
InChIInChI=1S/C14H24NO6/c1-11(16)9-13(18)20-7-5-15(3,4)6-8-21-14(19)10-12(2)17/h5-10H2,1-4H3/q+1
InChIKeyMDZABUMNJHUQLE-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.11
Rot. Bonds10

About dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium

dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium (PubChem CID 162501246) has the molecular formula C14H24NO6+ and a molecular weight of 302.35 g/mol. Its IUPAC name is dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium.

Molecular Properties

Compound Namedimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium
PubChem CID162501246
Molecular FormulaC14H24NO6+
Molecular Weight302.35 g/mol
Exact Mass302.16
IUPAC Namedimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium
SMILESCC(=O)CC(=O)OCC[N+](C)(C)CCOC(=O)CC(C)=O
InChIInChI=1S/C14H24NO6/c1-11(16)9-13(18)20-7-5-15(3,4)6-8-21-14(19)10-12(2)17/h5-10H2,1-4H3/q+1
InChIKeyMDZABUMNJHUQLE-UHFFFAOYSA-N
XLogP0.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
3-chloropropyl 3-oxobutanoate
CID 10511540
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate
CID 175203959
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
CID 53343847
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tris(butyl 3-oxobutanoate);iron(3+)
CID 175088782
2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide
CID 54611939
ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide
CID 18528267
tetradecyl 3-oxobutanoate
CID 3018053
silver ethyl 3-oxobutanoate
CID 158624543

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium?
The IUPAC name of dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium (CID 162501246) is dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium.
What is the SMILES notation for dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium?
The canonical SMILES for dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium is CC(=O)CC(=O)OCC[N+](C)(C)CCOC(=O)CC(C)=O.
What is the InChIKey of dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium?
The InChIKey is MDZABUMNJHUQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO6/c1-11(16)9-13(18)20-7-5-15(3,4)6-8-21-14(19)10-12(2)17/h5-10H2,1-4H3/q+1.
What are the key properties of dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium?
dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium has a molecular weight of 302.35 g/mol, XLogP of 0.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium is sourced from PubChem (CID 162501246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).