4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium

C7H10N2O4 — CID 163320469

IUPAC4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium
SMILESO=C([O-])CCC(=O)O.c1c[nH+]c[nH]1
InChIInChI=1S/C4H6O4.C3H4N2/c5-3(6)1-2-4(7)8;1-2-5-3-4-1/h1-2H2,(H,5,6)(H,7,8);1-3H,(H,4,5)
InChIKeySYNKZTPASZJMHY-UHFFFAOYSA-N
MW186.17 g/mol
LogP-1.57
Rot. Bonds3

About 4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium

4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium (PubChem CID 163320469) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is 4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium.

Molecular Properties

Compound Name4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium
PubChem CID163320469
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Name4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium
SMILESO=C([O-])CCC(=O)O.c1c[nH+]c[nH]1
InChIInChI=1S/C4H6O4.C3H4N2/c5-3(6)1-2-4(7)8;1-2-5-3-4-1/h1-2H2,(H,5,6)(H,7,8);1-3H,(H,4,5)
InChIKeySYNKZTPASZJMHY-UHFFFAOYSA-N
XLogP-1.57
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-Imidazol-2-yl)propanoic acid
CID 18320517
3-(1H-imidazol-2-yl)propanoic acid hydrochloride
CID 50998247
2-(1H-imidazol-2-yl)acetic acid hydrochloride
CID 53230924
Imidazole-2-acetic acid
CID 17935379
Imidazole acetate
CID 18411416
2-Methylimidazolium hydrogen succinate
CID 19756743
2-(1H-imidazol-2-ylamino)acetic acid
CID 17936813
1H-imidazole 2,2,2-trifluoroacetate
CID 24209753
3-(1H-imidazol-3-ium-3-yl)propanoate
CID 175112624
Imidazole oxoglurate
CID 133962
4-amino-3-(1H-imidazol-2-yl)butanoic Acid
CID 10197882
Imidazole malate
CID 18448817

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium?
The IUPAC name of 4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium (CID 163320469) is 4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium.
What is the SMILES notation for 4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium?
The canonical SMILES for 4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium is O=C([O-])CCC(=O)O.c1c[nH+]c[nH]1.
What is the InChIKey of 4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium?
The InChIKey is SYNKZTPASZJMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C3H4N2/c5-3(6)1-2-4(7)8;1-2-5-3-4-1/h1-2H2,(H,5,6)(H,7,8);1-3H,(H,4,5).
What are the key properties of 4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium?
4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium has a molecular weight of 186.17 g/mol, XLogP of -1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-oxobutanoate;1H-imidazol-3-ium is sourced from PubChem (CID 163320469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).