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CAS 58016-28-7
Also known as: 58016-28-7, Methyl olivetolate, 2,4-dihydroxy-6-pentyl-benzoic acid methyl ester, Schembl2762730, Amy6568, Dtxsid00552918
Molecular Formula
C13H18O4
Molecular Weight
238.28  g/mol
InChI Key
RQGAOBDPFOADCM-UHFFFAOYSA-N

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 Weight 238.28 g/mol
Molecular Formula C13H18O4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass238.12050905 g/mol
Monoisotopic Mass238.12050905 g/mol
Topological Polar Surface Area66.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity242
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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