1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

potassium;(1,2,3,4-13C4)hexadecanoate

2.1.2 InChI

InChI=1S/C16H32O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);/q;+1/p-1/i13+1,14+1,15+1,16+1;

2.1.3 InChI Key

MQOCIYICOGDBSG-OZGJQOAZSA-M

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(=O)[O-].[K+]

2.1.5 Isomeric SMILES

CCCCCCCCCCCC[13CH2][13CH2][13CH2][13C](=O)[O-].[K+]

2.2 Other Identifiers

2.2.1 UNII

V399CRK0CF

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1173021-82-3

2. V399crk0cf

3. Potassium;(1,2,3,4-13c4)hexadecanoate

4. Unii-v399crk0cf

5. Schembl1332572

6. Dtxsid50745757

7. Potassium (1,2,3,4-~13~c_4_)hexadecanoate

8. Potassium Palmitate-1,2,3,4-c4 C-13

9. Potassium Palmitate-1,2,3,4-13c4, S & P Tested, 99 Atom % 13c

2.4 Create Date

2013-05-17

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₃₁KO₂
Molecular Weight	298.48 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	14
Exact Mass	298.20953105 g/mol
Monoisotopic Mass	298.20953105 g/mol
Topological Polar Surface Area	40.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	184
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Potaium Palmitate-1,2,3,4-13C4