1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate

C11H18N2O4 — CID 162308284

IUPAC1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate
SMILESCCCn1cc[n+](CCC)c1.O=C([O-])C(=O)O
InChIInChI=1S/C9H17N2.C2H2O4/c1-3-5-10-7-8-11(9-10)6-4-2;3-1(4)2(5)6/h7-9H,3-6H2,1-2H3;(H,3,4)(H,5,6)/q+1;/p-1
InChIKeyTVVHRWDOUZMJIZ-UHFFFAOYSA-M
MW242.28 g/mol
LogP-0.58
Rot. Bonds4

About 1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate

1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate (PubChem CID 162308284) has the molecular formula C11H18N2O4 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate
PubChem CID162308284
Molecular FormulaC11H18N2O4
Molecular Weight242.28 g/mol
Exact Mass242.13
IUPAC Name1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate
SMILESCCCn1cc[n+](CCC)c1.O=C([O-])C(=O)O
InChIInChI=1S/C9H17N2.C2H2O4/c1-3-5-10-7-8-11(9-10)6-4-2;3-1(4)2(5)6/h7-9H,3-6H2,1-2H3;(H,3,4)(H,5,6)/q+1;/p-1
InChIKeyTVVHRWDOUZMJIZ-UHFFFAOYSA-M
XLogP-0.58
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
1-propyl-3-undecylimidazol-1-ium
CID 87807956
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
CID 175511800
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1,3-dioctylimidazol-1-ium acetate
CID 142550854
methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide
CID 172695863
4-(3-butylimidazol-1-ium-1-yl)butanoate
CID 165151907
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288

Frequently Asked Questions

What is the IUPAC name of 1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate?
The IUPAC name of 1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate (CID 162308284) is 1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate is CCCn1cc[n+](CCC)c1.O=C([O-])C(=O)O.
What is the InChIKey of 1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate?
The InChIKey is TVVHRWDOUZMJIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.C2H2O4/c1-3-5-10-7-8-11(9-10)6-4-2;3-1(4)2(5)6/h7-9H,3-6H2,1-2H3;(H,3,4)(H,5,6)/q+1;/p-1.
What are the key properties of 1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate?
1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate has a molecular weight of 242.28 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 162308284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).