2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium

C17H23NO7 — CID 173432295

IUPAC2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium
SMILESCC(C)=CC[n+]1cccc(C)c1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIInChI=1S/C11H16N.C6H8O7/c1-10(2)6-8-12-7-4-5-11(3)9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,9H,8H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;/p-1
InChIKeyQPAZCEZVUUUWOO-UHFFFAOYSA-M
MW353.37 g/mol
LogP-0.33
Rot. Bonds7

About 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium

2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium (PubChem CID 173432295) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium.

Molecular Properties

Compound Name2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium
PubChem CID173432295
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium
SMILESCC(C)=CC[n+]1cccc(C)c1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIInChI=1S/C11H16N.C6H8O7/c1-10(2)6-8-12-7-4-5-11(3)9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,9H,8H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;/p-1
InChIKeyQPAZCEZVUUUWOO-UHFFFAOYSA-M
XLogP-0.33
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-methylpyridin-1-ium acetate
CID 171570517
copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)
CID 159582063
potassium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;phosphane
CID 172750704
tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate
CID 131712651
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate
CID 172704185
2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium
CID 173148456
bis(1-ethyl-3-methylpyridin-1-ium);sulfate
CID 175511752
butanoate;1-butyl-3-methylpyridin-1-ium
CID 122507043
magnesium 2-(carboxymethyl)-2-hydroxybutanedioate
CID 91886505
sodium;2-(carboxymethyl)-2-hydroxybutanedioate;copper(1+)
CID 139596389
aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate
CID 173284273

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium?
The IUPAC name of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium (CID 173432295) is 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium.
What is the SMILES notation for 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium?
The canonical SMILES for 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium is CC(C)=CC[n+]1cccc(C)c1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-].
What is the InChIKey of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium?
The InChIKey is QPAZCEZVUUUWOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N.C6H8O7/c1-10(2)6-8-12-7-4-5-11(3)9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,9H,8H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;/p-1.
What are the key properties of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium?
2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium has a molecular weight of 353.37 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-methyl-1-(3-methylbut-2-enyl)pyridin-1-ium is sourced from PubChem (CID 173432295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).