(1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide

C9H21NO3 — CID 145185709

IUPAC(1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide
SMILESCCCC(=O)C(CO)[N+](C)(C)C.[OH-]
InChIInChI=1S/C9H20NO2.H2O/c1-5-6-9(12)8(7-11)10(2,3)4;/h8,11H,5-7H2,1-4H3;1H2/q+1;/p-1
InChIKeyFUTWYLHSOKRIAJ-UHFFFAOYSA-M
MW191.27 g/mol
LogP0.25
Rot. Bonds5

About (1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide

(1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide (PubChem CID 145185709) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is (1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide.

Molecular Properties

Compound Name(1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide
PubChem CID145185709
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name(1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide
SMILESCCCC(=O)C(CO)[N+](C)(C)C.[OH-]
InChIInChI=1S/C9H20NO2.H2O/c1-5-6-9(12)8(7-11)10(2,3)4;/h8,11H,5-7H2,1-4H3;1H2/q+1;/p-1
InChIKeyFUTWYLHSOKRIAJ-UHFFFAOYSA-M
XLogP0.25
TPSA67.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

16,20-dioxopentatriacontan-17-yl(trimethyl)azanium
CID 11621185
[(1S,3S)-3-carboxy-1-chloro-4-oxoheptyl]-trimethylazanium
CID 95049001
(3R)-2,3-dimethylheptan-4-one
CID 121285503
2,3-dimethylheptan-4-one
CID 19867142
(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
3-hydroxyheptane-2,4-dione
CID 102113596
(3R)-3-bromoheptan-4-one
CID 86325268
diethyl 3-butanoylpentanedioate
CID 176850619
[(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate
CID 86308050
1-amino-2-methylhexan-3-one
CID 116564408
acetic acid;1-carboxypropyl(trimethyl)azanium
CID 87557768
diethyl 2-butanoylpropanedioate
CID 13467795

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide?
The IUPAC name of (1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide (CID 145185709) is (1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide.
What is the SMILES notation for (1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide?
The canonical SMILES for (1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide is CCCC(=O)C(CO)[N+](C)(C)C.[OH-].
What is the InChIKey of (1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide?
The InChIKey is FUTWYLHSOKRIAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO2.H2O/c1-5-6-9(12)8(7-11)10(2,3)4;/h8,11H,5-7H2,1-4H3;1H2/q+1;/p-1.
What are the key properties of (1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide?
(1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide has a molecular weight of 191.27 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-oxohexan-2-yl)-trimethylazanium hydroxide is sourced from PubChem (CID 145185709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).