2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid

C9H14N2O3 — CID 70237676

IUPAC2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid
SMILESCCCCCc1noc(CC(=O)O)n1
InChIInChI=1S/C9H14N2O3/c1-2-3-4-5-7-10-8(14-11-7)6-9(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyNJGYLYYSKMTUQB-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.43
Rot. Bonds6

About 2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid

2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid (PubChem CID 70237676) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid
PubChem CID70237676
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid
SMILESCCCCCc1noc(CC(=O)O)n1
InChIInChI=1S/C9H14N2O3/c1-2-3-4-5-7-10-8(14-11-7)6-9(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyNJGYLYYSKMTUQB-UHFFFAOYSA-N
XLogP1.43
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoic acid
CID 156545682
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one
CID 79412961
methyl 2-(3-butyl-1,2,4-oxadiazol-5-yl)acetate
CID 79474456
2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 115345512
2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65134331
tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
CID 156537752
(3-butyl-1,2,4-oxadiazol-5-yl)methanol
CID 43558836
3-(5-undecyl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 65428333
N-[(5-nonyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 65427563
5-heptyl-1,2,4-oxadiazole-3-carboxylic acid
CID 63448668
methyl 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoate
CID 62012272
2-[3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 94695032

Frequently Asked Questions

What is the IUPAC name of 2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid?
The IUPAC name of 2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid (CID 70237676) is 2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid?
The canonical SMILES for 2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid is CCCCCc1noc(CC(=O)O)n1.
What is the InChIKey of 2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid?
The InChIKey is NJGYLYYSKMTUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-3-4-5-7-10-8(14-11-7)6-9(12)13/h2-6H2,1H3,(H,12,13).
What are the key properties of 2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid?
2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid has a molecular weight of 198.22 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid is sourced from PubChem (CID 70237676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).