Details
| Stereochemistry | ACHIRAL |
| Molecular Formula | C13H14O4 |
| Molecular Weight | 234.2479 |
| Optical Activity | NONE |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 1 |
| Charge | 0 |
| Stereo Comments | Assumed E-isomer (MM2 minimum energy of E and Z are 50 and 57 kcal/mol respectively) |
SHOW SMILES / InChI
SMILES
COC1=CC(=CC(C)=C1C(=O)\C=C\C)C(O)=O
InChI
InChIKey=OVZSCDODFBUOPL-SNAWJCMRSA-N
InChI=1S/C13H14O4/c1-4-5-10(14)12-8(2)6-9(13(15)16)7-11(12)17-3/h4-7H,1-3H3,(H,15,16)/b5-4+
| Molecular Formula | C13H14O4 |
| Molecular Weight | 234.2479 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 1 |
| Optical Activity | NONE |
Approval Year
| Substance Class |
Chemical
Created
by
admin
on
Edited
Mon Mar 31 19:56:00 GMT 2025
by
admin
on
Mon Mar 31 19:56:00 GMT 2025
|
| Record UNII |
W0H0AYP1Q1
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| Record Status |
Validated (UNII)
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| Record Version |
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79214-49-6
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6440630
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admin on Mon Mar 31 19:56:00 GMT 2025 , Edited by admin on Mon Mar 31 19:56:00 GMT 2025
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