3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate

C13H23NO5 — CID 156962591

IUPAC3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCC(=O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C13H23NO5/c1-5-6-10(15)7-13(18)19-11(8-12(16)17)9-14(2,3)4/h11H,5-9H2,1-4H3
InChIKeyYNFKMFPQTDEFBX-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.50
Rot. Bonds9

About 3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 156962591) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID156962591
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCC(=O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C13H23NO5/c1-5-6-10(15)7-13(18)19-11(8-12(16)17)9-14(2,3)4/h11H,5-9H2,1-4H3
InChIKeyYNFKMFPQTDEFBX-UHFFFAOYSA-N
XLogP-0.50
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 23319428
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425
[3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium
CID 156961900
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173343743
3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962568

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 156962591) is 3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate is CCCC(=O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is YNFKMFPQTDEFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-5-6-10(15)7-13(18)19-11(8-12(16)17)9-14(2,3)4/h11H,5-9H2,1-4H3.
What are the key properties of 3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 273.33 g/mol, XLogP of -0.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).