[4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium

C13H26NO4+ — CID 131715697

IUPAC[4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium
SMILESCC(=O)C(O)(CC(=O)O)C(C(C)(C)C)[N+](C)(C)C
InChIInChI=1S/C13H25NO4/c1-9(15)13(18,8-10(16)17)11(12(2,3)4)14(5,6)7/h11,18H,8H2,1-7H3/p+1
InChIKeyVLZVBCKSEJHJKG-UHFFFAOYSA-O
MW260.35 g/mol
LogP0.90
Rot. Bonds5

About [4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium

[4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium (PubChem CID 131715697) has the molecular formula C13H26NO4+ and a molecular weight of 260.35 g/mol. Its IUPAC name is [4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium.

Molecular Properties

Compound Name[4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium
PubChem CID131715697
Molecular FormulaC13H26NO4+
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Name[4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium
SMILESCC(=O)C(O)(CC(=O)O)C(C(C)(C)C)[N+](C)(C)C
InChIInChI=1S/C13H25NO4/c1-9(15)13(18,8-10(16)17)11(12(2,3)4)14(5,6)7/h11,18H,8H2,1-7H3/p+1
InChIKeyVLZVBCKSEJHJKG-UHFFFAOYSA-O
XLogP0.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium
CID 140592473
3-hydroxy-4,4-dimethyl-3-propan-2-ylpentanoic acid
CID 83697497
2-hydroxybutane-1,2,3-tricarboxylic acid
CID 160778826
dipotassium;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
CID 173084487
3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 169324245
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950
3-hydroxy-3-iodobutanoic acid
CID 174497141
3-hydroxy-3,5-dimethylhex-4-enoic acid
CID 65440645
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3-hydroxy-3-(trideuteriomethyl)pentanedioic acid
CID 15558722
3,3-dimethyl-5-oxohexanoic acid
CID 11332610

Frequently Asked Questions

What is the IUPAC name of [4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium?
The IUPAC name of [4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium (CID 131715697) is [4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium.
What is the SMILES notation for [4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium?
The canonical SMILES for [4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium is CC(=O)C(O)(CC(=O)O)C(C(C)(C)C)[N+](C)(C)C.
What is the InChIKey of [4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium?
The InChIKey is VLZVBCKSEJHJKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25NO4/c1-9(15)13(18,8-10(16)17)11(12(2,3)4)14(5,6)7/h11,18H,8H2,1-7H3/p+1.
What are the key properties of [4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium?
[4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium has a molecular weight of 260.35 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium is sourced from PubChem (CID 131715697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).