3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid

C21H28N2O3 — CID 143556969

IUPAC3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESC/C=C(\C/C=C\C(C)CC(C)C)C1N=C(c2cccc(C(=O)O)c2)NO1
InChIInChI=1S/C21H28N2O3/c1-5-16(9-6-8-15(4)12-14(2)3)20-22-19(23-26-20)17-10-7-11-18(13-17)21(24)25/h5-8,10-11,13-15,20H,9,12H2,1-4H3,(H,22,23)(H,24,25)/b8-6-,16-5+
InChIKeyWYSKSCDEBCUUFD-LKJHDKRSSA-N
MW356.47 g/mol
LogP4.57
Rot. Bonds8

About 3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid

3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 143556969) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID143556969
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESC/C=C(\C/C=C\C(C)CC(C)C)C1N=C(c2cccc(C(=O)O)c2)NO1
InChIInChI=1S/C21H28N2O3/c1-5-16(9-6-8-15(4)12-14(2)3)20-22-19(23-26-20)17-10-7-11-18(13-17)21(24)25/h5-8,10-11,13-15,20H,9,12H2,1-4H3,(H,22,23)(H,24,25)/b8-6-,16-5+
InChIKeyWYSKSCDEBCUUFD-LKJHDKRSSA-N
XLogP4.57
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-(chloromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
CID 129215054
3-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
CID 126581922
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-[3-(3-carboxybutanoyl)phenyl]benzoic acid
CID 138046644
3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid
CID 141035266
3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid
CID 141357520
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 104522209
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid
CID 165488240

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid (CID 143556969) is 3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid is C/C=C(\C/C=C\C(C)CC(C)C)C1N=C(c2cccc(C(=O)O)c2)NO1.
What is the InChIKey of 3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is WYSKSCDEBCUUFD-LKJHDKRSSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-16(9-6-8-15(4)12-14(2)3)20-22-19(23-26-20)17-10-7-11-18(13-17)21(24)25/h5-8,10-11,13-15,20H,9,12H2,1-4H3,(H,22,23)(H,24,25)/b8-6-,16-5+.
What are the key properties of 3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 356.47 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2E,5Z)-7,9-dimethyldeca-2,5-dien-3-yl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 143556969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).