[(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium

C11H22NO5+ — CID 140592473

IUPAC[(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium
SMILESCCCC(=O)[C@@](O)(CC(=O)O)C(O)[N+](C)(C)C
InChIInChI=1S/C11H21NO5/c1-5-6-8(13)11(17,7-9(14)15)10(16)12(2,3)4/h10,16-17H,5-7H2,1-4H3/p+1/t10?,11-/m0/s1
InChIKeyICRROJBGINEFOZ-DTIOYNMSSA-O
MW248.30 g/mol
LogP-0.41
Rot. Bonds7

About [(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium

[(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium (PubChem CID 140592473) has the molecular formula C11H22NO5+ and a molecular weight of 248.30 g/mol. Its IUPAC name is [(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium
PubChem CID140592473
Molecular FormulaC11H22NO5+
Molecular Weight248.30 g/mol
Exact Mass248.15
IUPAC Name[(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium
SMILESCCCC(=O)[C@@](O)(CC(=O)O)C(O)[N+](C)(C)C
InChIInChI=1S/C11H21NO5/c1-5-6-8(13)11(17,7-9(14)15)10(16)12(2,3)4/h10,16-17H,5-7H2,1-4H3/p+1/t10?,11-/m0/s1
InChIKeyICRROJBGINEFOZ-DTIOYNMSSA-O
XLogP-0.41
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-5-propan-2-yloctan-4-one
CID 121217425
[(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium
CID 140592483
[4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium
CID 131715697
3-oxo-2,2-di(propan-2-yl)hexanoic acid
CID 173314036
5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione
CID 18920785
1,1,1-trichloropentan-2-one
CID 87815684
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 159368405
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate
CID 141255232
2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid
CID 175499703

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium?
The IUPAC name of [(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium (CID 140592473) is [(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium is CCCC(=O)[C@@](O)(CC(=O)O)C(O)[N+](C)(C)C.
What is the InChIKey of [(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium?
The InChIKey is ICRROJBGINEFOZ-DTIOYNMSSA-O. The full InChI is InChI=1S/C11H21NO5/c1-5-6-8(13)11(17,7-9(14)15)10(16)12(2,3)4/h10,16-17H,5-7H2,1-4H3/p+1/t10?,11-/m0/s1.
What are the key properties of [(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium?
[(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium has a molecular weight of 248.30 g/mol, XLogP of -0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium is sourced from PubChem (CID 140592473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).