Dokosandioinska kiselina

Identifikacija

CAS registarski broj

505-56-6^Y

Jmol-3D slike

Slika 1

SMILES

OC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O

InChI
InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)^Y Kod: DGXRZJSPDXZJFG-UHFFFAOYSA-N^Y

Svojstva

Molekulska formula

C₂₂H₄₂O₄

Molarna masa

370.57 g mol⁻¹

Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

Dokosandioinska kiselina je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 370,566 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	2
Broj rotacionih veza	21
Particioni koeficijent^[1] (ALogP)	7,9
Rastvorljivost^[2] (logS, log(mol/L))	-8,9
Polarna površina^[3] (PSA, Å²)	74,6

↑ Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o.
↑ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573.
↑ Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286.

Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001). Organic chemistry. Oxford, Oxfordshire: Oxford University Press. ISBN 0-19-850346-6.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882.