| CAS Number | 865233-34-7 |
| Catalog Number | AG00H2YU(AGN-PC-0V694I) |
| Chemical Name | 3-(4-hydroxyphenyl)hex-4-ynoicacid |
| IUPAC Name | 3-(4-hydroxyphenyl)hex-4-ynoic acid |
| InChI | InChI=1S/C12H12O3/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-7,10,13H,8H2,1H3,(H,14,15) |
| InChI Key | QFYGPUAIMQUIOO-UHFFFAOYSA-N |
| MDL Number | MFCD21605732 |
| Molecular Formula | C12H12O3 |
| Molecular Weight | 204.2219 |
| SMILES | O=C(O)CC(C#CC)C1=CC=C(O)C=C1 |
| Synonyms | 3-(4-Hydroxyphenyl)hex-4-ynoic acid,
865233-34-7,
3-(4-Hydroxyphenyl)hex-4-ynoicacid,
SCHEMBL435278,
Benzenepropanoic acid, 4-hydroxy-beta-1-propyn-1-yl-,
QFYGPUAIMQUIOO-UHFFFAOYSA-N,
MFCD21605732,
3-(4-Hydroxyphenyl)-4-hexynoic acid,
3-(4-hydroxyphenyl)-hex-4-inoic acid,
3-(4-hydroxyphenyl)-hex-4-ynoic acid,
CS-0059917,
(+/-)-3-(4-Hydroxy-phenyl)-hex-4-ynoic acid,
(R)-3-(4-Hydroxyphenyl)hex-4-ynoic acid,
(S)-3-(4-hydroxyphenyl)hex-4-ynoic acid,
(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid,
1147732-37-3,
865233-35-8,
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| Complexity | 276 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 204.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 204.225g/mol |
| Monoisotopic Mass | 204.079g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 57.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
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