2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid

C16H20N2O3 — CID 81436105

IUPAC2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid
SMILESCCCCCCCc1nnc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C16H20N2O3/c1-2-3-4-5-6-11-14-17-18-15(21-14)12-9-7-8-10-13(12)16(19)20/h7-10H,2-6,11H2,1H3,(H,19,20)
InChIKeyBMGKGPMHXJYVGO-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.95
Rot. Bonds8

About 2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid

2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid (PubChem CID 81436105) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid
PubChem CID81436105
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid
SMILESCCCCCCCc1nnc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C16H20N2O3/c1-2-3-4-5-6-11-14-17-18-15(21-14)12-9-7-8-10-13(12)16(19)20/h7-10H,2-6,11H2,1H3,(H,19,20)
InChIKeyBMGKGPMHXJYVGO-UHFFFAOYSA-N
XLogP3.95
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.95
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-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81444361
3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 63382298
2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81445091
decane;phthalic acid
CID 158763790
2-(4-octylphenyl)benzoic acid
CID 23035037
2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 82990594
2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol
CID 135838386
3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-octylpropanamide
CID 18859405
[2-(5-propyl-1,3,4-oxadiazol-2-yl)phenyl]boronic acid
CID 58343827
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-(4-methylphenyl)-5-nonyl-1,3,4-oxadiazole
CID 102384865
CID 159889030
CID 159889030

Frequently Asked Questions

What is the IUPAC name of 2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid?
The IUPAC name of 2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid (CID 81436105) is 2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid.
What is the SMILES notation for 2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid?
The canonical SMILES for 2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid is CCCCCCCc1nnc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid?
The InChIKey is BMGKGPMHXJYVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-3-4-5-6-11-14-17-18-15(21-14)12-9-7-8-10-13(12)16(19)20/h7-10H,2-6,11H2,1H3,(H,19,20).
What are the key properties of 2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid?
2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid is sourced from PubChem (CID 81436105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).