3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid

C17H17NO3 — CID 170551862

IUPAC3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(-c2c(C)noc2C)cc1
InChIInChI=1S/C17H17NO3/c1-4-5-15(10-16(19)20)13-6-8-14(9-7-13)17-11(2)18-21-12(17)3/h6-9,15H,10H2,1-3H3,(H,19,20)
InChIKeyRWCSZAQBLKAKSZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.54
Rot. Bonds4

About 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid

3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid (PubChem CID 170551862) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid
PubChem CID170551862
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(-c2c(C)noc2C)cc1
InChIInChI=1S/C17H17NO3/c1-4-5-15(10-16(19)20)13-6-8-14(9-7-13)17-11(2)18-21-12(17)3/h6-9,15H,10H2,1-3H3,(H,19,20)
InChIKeyRWCSZAQBLKAKSZ-UHFFFAOYSA-N
XLogP3.54
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid (CID 170551862) is 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(-c2c(C)noc2C)cc1.
What is the InChIKey of 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid?
The InChIKey is RWCSZAQBLKAKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-4-5-15(10-16(19)20)13-6-8-14(9-7-13)17-11(2)18-21-12(17)3/h6-9,15H,10H2,1-3H3,(H,19,20).
What are the key properties of 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid?
3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]hex-4-ynoic acid is sourced from PubChem (CID 170551862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).