ethyl olivetolate

1 2D Structure

Ethyl Olivetolate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2,4-dihydroxy-6-pentylbenzoate

2.1.2 InChI

InChI=1S/C14H20O4/c1-3-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18-4-2/h8-9,15-16H,3-7H2,1-2H3

2.1.3 InChI Key

ALCUWNWVZNZFHQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCC1=C(C(=CC(=C1)O)O)C(=O)OCC

2.2 Other Identifiers

2.2.1 UNII

JLK7QTK6Y2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 38862-65-6

2. Ethyl Olivetolate

3. Benzoic Acid, 2,4-dihydroxy-6-pentyl-, Ethyl Ester

4. Jlk7qtk6y2

5. Unii-jlk7qtk6y2

6. Schembl8750720

7. Dtxsid70499528

8. Ethyl2,4-dihydroxy-6-pentylbenzoate

9. Mfcd11618127

10. Zinc13339596

11. Ethyl 2,4-dihydroxy-6-n-pentylbenzoate

12. As-47679

13. Cs-0152317

14. Ft-0651431

15. Beta-resorcylic Acid, 6-pentyl-, Ethyl Ester

16. F15230

17. 2,4-dihydroxy-6-pentyl-benzoic Acid Ethyl Ester

18. A935028

19. .beta.-resorcylic Acid, 6-pentyl-, Ethyl Ester

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₀O₄
Molecular Weight	252.31 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	252.13615911 g/mol
Monoisotopic Mass	252.13615911 g/mol
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	254
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

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