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CHEMISTRY

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Chemistry

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Also known as: 22348-97-6, Einecs 244-929-1, 3-oxo-tetradecanoic acid methyl ester, Tetradecanoic acid, 3-oxo-, methyl ester, Schembl1376494, Dtxsid10176881

Molecular Formula

C₁₅H₂₈O₃

Molecular Weight

256.38 g/mol

InChI Key

DTBSXIIDKUOHEN-UHFFFAOYSA-N

CAS 22348-97-6

1 2D Structure

CAS 22348-97-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-oxotetradecanoate

2.1.2 InChI

InChI=1S/C15H28O3/c1-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18-2/h3-13H2,1-2H3

2.1.3 InChI Key

DTBSXIIDKUOHEN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCC(=O)CC(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 22348-97-6

2. Einecs 244-929-1

3. 3-oxo-tetradecanoic Acid Methyl Ester

4. Tetradecanoic Acid, 3-oxo-, Methyl Ester

5. Schembl1376494

6. Dtxsid10176881

7. 3-oxotetradecanoic Acid Methyl Ester

8. Mfcd00673474

9. Zinc72400066

10. Akos015901948

11. Propanedioicacidmonopotassiumsalt

12. Bs-22393

13. Cs-0169302

14. Ft-0628842

15. H11047

16. J-014658

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₈O₃
Molecular Weight	256.38 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	13
Exact Mass	256.20384475 g/mol
Monoisotopic Mass	256.20384475 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	224
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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