3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate

C12H23NO4 — CID 6426901

IUPAC3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyIHCPDBBYTYJYIL-UHFFFAOYSA-N
MW245.32 g/mol
LogP-0.21
Rot. Bonds7

About 3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 6426901) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID6426901
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyIHCPDBBYTYJYIL-UHFFFAOYSA-N
XLogP-0.21
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
3-(2-hydroxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 118437361
(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 91825610
(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156960855
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156963016
(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate
CID 57347276
3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate
CID 174248725

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 6426901) is 3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate is CCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is IHCPDBBYTYJYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of 3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 245.32 g/mol, XLogP of -0.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 6426901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).