azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate

C8H15NO7 — CID 162720781

IUPACazanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate
SMILESCOC(=O)CC(O)(CC(=O)OC)C(=O)[O-].[NH4+]
InChIInChI=1S/C8H12O7.H3N/c1-14-5(9)3-8(13,7(11)12)4-6(10)15-2;/h13H,3-4H2,1-2H3,(H,11,12);1H3
InChIKeyZZHPBUSXAXYCEV-UHFFFAOYSA-N
MW237.21 g/mol
LogP-2.03
Rot. Bonds5

About azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate

azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate (PubChem CID 162720781) has the molecular formula C8H15NO7 and a molecular weight of 237.21 g/mol. Its IUPAC name is azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate.

Molecular Properties

Compound Nameazanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate
PubChem CID162720781
Molecular FormulaC8H15NO7
Molecular Weight237.21 g/mol
Exact Mass237.08
IUPAC Nameazanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate
SMILESCOC(=O)CC(O)(CC(=O)OC)C(=O)[O-].[NH4+]
InChIInChI=1S/C8H12O7.H3N/c1-14-5(9)3-8(13,7(11)12)4-6(10)15-2;/h13H,3-4H2,1-2H3,(H,11,12);1H3
InChIKeyZZHPBUSXAXYCEV-UHFFFAOYSA-N
XLogP-2.03
TPSA149.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate
CID 57373416
azanium;2-hydroxypropane-1,2,3-tricarboxylate;silver
CID 160649248
potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate
CID 88764865
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate
CID 173181053
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
strontium 2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioate
CID 174672555
bismuth;lithium;hydride;2-hydroxy-2-(2-oxo-2-sulfidooxyethyl)butanedioate
CID 173036618
methyl 3-carbamoyl-3,6-dihydroxy-6-methylheptanoate
CID 155120798

Frequently Asked Questions

What is the IUPAC name of azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate?
The IUPAC name of azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate (CID 162720781) is azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate.
What is the SMILES notation for azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate?
The canonical SMILES for azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate is COC(=O)CC(O)(CC(=O)OC)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate?
The InChIKey is ZZHPBUSXAXYCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7.H3N/c1-14-5(9)3-8(13,7(11)12)4-6(10)15-2;/h13H,3-4H2,1-2H3,(H,11,12);1H3.
What are the key properties of azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate?
azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate has a molecular weight of 237.21 g/mol, XLogP of -2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate is sourced from PubChem (CID 162720781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).