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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

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 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

BUILDING BLOCK

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