4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid

C12H21N3O3 — CID 65287090

IUPAC4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid
SMILESCc1noc(CNCCC(C)(C)CCC(=O)O)n1
InChIInChI=1S/C12H21N3O3/c1-9-14-10(18-15-9)8-13-7-6-12(2,3)5-4-11(16)17/h13H,4-8H2,1-3H3,(H,16,17)
InChIKeyQZHAXYQUTNWHKC-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.75
Rot. Bonds8

About 4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid

4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid (PubChem CID 65287090) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid
PubChem CID65287090
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid
SMILESCc1noc(CNCCC(C)(C)CCC(=O)O)n1
InChIInChI=1S/C12H21N3O3/c1-9-14-10(18-15-9)8-13-7-6-12(2,3)5-4-11(16)17/h13H,4-8H2,1-3H3,(H,16,17)
InChIKeyQZHAXYQUTNWHKC-UHFFFAOYSA-N
XLogP1.75
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.75
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 4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid (CID 65287090) is 4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid is Cc1noc(CNCCC(C)(C)CCC(=O)O)n1.
What is the InChIKey of 4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid?
The InChIKey is QZHAXYQUTNWHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-9-14-10(18-15-9)8-13-7-6-12(2,3)5-4-11(16)17/h13H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid?
4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid is sourced from PubChem (CID 65287090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).