3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid

C16H20N2O3 — CID 103431050

IUPAC3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(C)c(-c2nnc(CCC(C)C)o2)c1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-9(2)5-8-12-17-18-15(21-12)13-10(3)6-7-11(4)14(13)16(19)20/h6-7,9H,5,8H2,1-4H3,(H,19,20)
InChIKeyYNNBPLYUZMASGA-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.64
Rot. Bonds5

About 3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid

3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 103431050) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID103431050
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(C)c(-c2nnc(CCC(C)C)o2)c1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-9(2)5-8-12-17-18-15(21-12)13-10(3)6-7-11(4)14(13)16(19)20/h6-7,9H,5,8H2,1-4H3,(H,19,20)
InChIKeyYNNBPLYUZMASGA-UHFFFAOYSA-N
XLogP3.64
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431047
2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid
CID 103431085
3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431046
3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431064
2-[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 114026388
4-methyl-3-(8-methylnonyl)phthalic acid
CID 69474382
2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole
CID 93298279
4-methyl-3-(14-methylpentadecyl)phthalic acid
CID 69473037
3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 54929244
N-methyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62164813
4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid
CID 53211969
4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965529

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 103431050) is 3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid is Cc1ccc(C)c(-c2nnc(CCC(C)C)o2)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is YNNBPLYUZMASGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9(2)5-8-12-17-18-15(21-12)13-10(3)6-7-11(4)14(13)16(19)20/h6-7,9H,5,8H2,1-4H3,(H,19,20).
What are the key properties of 3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 103431050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).