CAS 58016-28-7

1 2D Structure

CAS 58016-28-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2,4-dihydroxy-6-pentylbenzoate

2.1.2 InChI

InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h7-8,14-15H,3-6H2,1-2H3

2.1.3 InChI Key

RQGAOBDPFOADCM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 58016-28-7

2. Methyl Olivetolate

3. 2,4-dihydroxy-6-pentyl-benzoic Acid Methyl Ester

4. Schembl2762730

5. Amy6568

6. Dtxsid00552918

7. Mfcd06737776

8. Zinc34194051

9. Methyl2,4-dihydroxy-6-pentylbenzoate

10. Methyl 6-n-pentyl-2,4-dihydroxybenzoate

11. As-56960

12. Db-087423

13. Cs-0152318

14. C16022

15. A930141

16. A1-00503

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₈O₄
Molecular Weight	238.28 g/mol
XLogP3	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	238.12050905 g/mol
Monoisotopic Mass	238.12050905 g/mol
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	242
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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