3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate

C9H17NO5 — CID 23358561

IUPAC3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CO
InChIInChI=1S/C9H17NO5/c1-10(2,3)5-7(4-8(12)13)15-9(14)6-11/h7,11H,4-6H2,1-3H3
InChIKeyCGALRBHTEZSWGM-UHFFFAOYSA-N
MW219.24 g/mol
LogP-2.26
Rot. Bonds6

About 3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate

3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 23358561) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
PubChem CID23358561
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CO
InChIInChI=1S/C9H17NO5/c1-10(2,3)5-7(4-8(12)13)15-9(14)6-11/h7,11H,4-6H2,1-3H3
InChIKeyCGALRBHTEZSWGM-UHFFFAOYSA-N
XLogP-2.26
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-2.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 23319428
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173343743
(3R)-3-(3,3,3-trideuteriopropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002987
3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067
3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962568
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156962591

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate (CID 23358561) is 3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CO.
What is the InChIKey of 3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is CGALRBHTEZSWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-10(2,3)5-7(4-8(12)13)15-9(14)6-11/h7,11H,4-6H2,1-3H3.
What are the key properties of 3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate?
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 219.24 g/mol, XLogP of -2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 23358561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).