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

C12H21NO6 — CID 156962952

IUPAC3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCC(C(=O)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C12H21NO6/c1-5-9(11(16)17)12(18)19-8(6-10(14)15)7-13(2,3)4/h8-9H,5-7H2,1-4H3,(H-,14,15,16,17)
InChIKeyHWVVDTFMNSFBTH-UHFFFAOYSA-N
MW275.30 g/mol
LogP-1.14
Rot. Bonds8

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

3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 156962952) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID156962952
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCC(C(=O)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C12H21NO6/c1-5-9(11(16)17)12(18)19-8(6-10(14)15)7-13(2,3)4/h8-9H,5-7H2,1-4H3,(H-,14,15,16,17)
InChIKeyHWVVDTFMNSFBTH-UHFFFAOYSA-N
XLogP-1.14
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 156962952) is 3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate is CCC(C(=O)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is HWVVDTFMNSFBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-5-9(11(16)17)12(18)19-8(6-10(14)15)7-13(2,3)4/h8-9H,5-7H2,1-4H3,(H-,14,15,16,17).
What are the key properties of 3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 275.30 g/mol, XLogP of -1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).