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CAS 76835-67-1

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CHEMISTRY

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Chemistry

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Also known as: 76835-67-1, Methyl (s)-3-hydroxytetradecanoate, (s)-3-hydroxy myristic acid methyl ester, Methyl (3s)-3-hydroxytetradecanoate, (s)-methyl3-hydroxytetradecanoate, Methyl-(s)-3-hydroxytetradecanoate

Molecular Formula

C₁₅H₃₀O₃

Molecular Weight

258.40 g/mol

InChI Key

UOZZAMWODZQSOA-AWEZNQCLSA-N

CAS 76835-67-1

1 2D Structure

CAS 76835-67-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (3S)-3-hydroxytetradecanoate

2.1.2 InChI

InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18-2/h14,16H,3-13H2,1-2H3/t14-/m0/s1

2.1.3 InChI Key

UOZZAMWODZQSOA-AWEZNQCLSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCC(CC(=O)OC)O

2.1.5 Isomeric SMILES

CCCCCCCCCCC[C@@H](CC(=O)OC)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 76835-67-1

2. Methyl (s)-3-hydroxytetradecanoate

3. (s)-3-hydroxy Myristic Acid Methyl Ester

4. Methyl (3s)-3-hydroxytetradecanoate

5. (s)-methyl3-hydroxytetradecanoate

6. Methyl-(s)-3-hydroxytetradecanoate

7. (3s)-3-hydroxytetradeconoic Acid Methyl Ester

8. Schembl8463481

9. Dtxsid10452253

10. Zinc72399949

11. Akos016012185

12. (r)-methyl-3-hydroxytetradecanoate

13. S-(3)-hydroxymyristic Acid, Methyl Ester

14. (s)-3-hydroxytetradecanoic Acid Methyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₃₀O₃
Molecular Weight	258.40 g/mol
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	13
Exact Mass	258.21949481 g/mol
Monoisotopic Mass	258.21949481 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	192
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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