3,4,5-Trimethoxyphenyl-2-Oxoacetic Acid

Synopsis, Chemistry

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Also known as: 88755-16-2, Oxo(3,4,5-trimethoxyphenyl)acetic acid, 3,4,5-trimethoxybenzoylformic acid, Benzeneacetic acid,3,4,5-trimethoxy-a-oxo-, Thgzld5d16, 2-(3,4,5-trimethoxyphenyl)-2-oxoacetic acid

Molecular Formula

C₁₁H₁₂O₆

Molecular Weight

240.21 g/mol

InChI Key

LADJHQSUVNTXES-UHFFFAOYSA-N

FDA UNII

THGZLD5D16

1 2D Structure

3,4,5-Trimethoxyphenyl-2-Oxoacetic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-oxo-2-(3,4,5-trimethoxyphenyl)acetic acid

2.1.2 InChI

InChI=1S/C11H12O6/c1-15-7-4-6(9(12)11(13)14)5-8(16-2)10(7)17-3/h4-5H,1-3H3,(H,13,14)

2.1.3 InChI Key

LADJHQSUVNTXES-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

THGZLD5D16

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 88755-16-2

2. Oxo(3,4,5-trimethoxyphenyl)acetic Acid

3. 3,4,5-trimethoxybenzoylformic Acid

4. Benzeneacetic Acid,3,4,5-trimethoxy-a-oxo-

5. Thgzld5d16

6. 2-(3,4,5-trimethoxyphenyl)-2-oxoacetic Acid

7. Glyoxylic Acid, (3,4,5-trimethoxyphenyl)-

8. Unii-thgzld5d16

9. Schembl907576

10. Dtxsid70456257

11. Zinc2518297

12. Mfcd03844682

13. 3,4,5-trimethoxyphenylglyoxylic Acid

14. Akos025393557

15. Ss-4677

16. 3,4,5-trimethoxyphenyl-2-oxoacetic Acid

17. 2-(3,4,5-trimethoxyphenyl)glyoxylic Acid

18. Cs-0150628

19. N12931

20. 2-oxo-2-(3,4,5-trimethoxyphenyl) Acetic Acid

21. 2-oxo-2-(3, 4, 5-trimethoxy Phenyl) Acetic Acid

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₂O₆
Molecular Weight	240.21 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	240.06338810 g/mol
Monoisotopic Mass	240.06338810 g/mol
Topological Polar Surface Area	82.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	276
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1