6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid

C12H21N3O3 — CID 65290103

IUPAC6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid
SMILESCCc1noc(CNCCC(C)CCC(=O)O)n1
InChIInChI=1S/C12H21N3O3/c1-3-10-14-11(18-15-10)8-13-7-6-9(2)4-5-12(16)17/h9,13H,3-8H2,1-2H3,(H,16,17)
InChIKeyYJQIYYUGVAEHDP-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.61
Rot. Bonds9

About 6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid

6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid (PubChem CID 65290103) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid
PubChem CID65290103
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid
SMILESCCc1noc(CNCCC(C)CCC(=O)O)n1
InChIInChI=1S/C12H21N3O3/c1-3-10-14-11(18-15-10)8-13-7-6-9(2)4-5-12(16)17/h9,13H,3-8H2,1-2H3,(H,16,17)
InChIKeyYJQIYYUGVAEHDP-UHFFFAOYSA-N
XLogP1.61
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid?
The IUPAC name of 6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid (CID 65290103) is 6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid is CCc1noc(CNCCC(C)CCC(=O)O)n1.
What is the InChIKey of 6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid?
The InChIKey is YJQIYYUGVAEHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-10-14-11(18-15-10)8-13-7-6-9(2)4-5-12(16)17/h9,13H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid?
6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid is sourced from PubChem (CID 65290103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).