Metil estar fenil-C61-butirinske kiseline

Metil estar fenil-C61-butirinske kiseline
Identifikacija

3D model (Jmol)	interaktivna slika
ChemSpider	21170152^Y

SMILES COC(=O)CCCC1(c2ccccc2)[C]34=[C]15C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%20=C%21C(=C3C%22=C6c%23c8c%24c9c%12c%25c%13c%16c%26c%17c%20c%27c%21c%22c%23c%28c%24c%25c%26c%27%28)c%29c%19c%30c%18c%15c%31c%14c%11c%32c%10c7c5c%33c(c4%29)c%30c%31c%32%33
Svojstva
Hemijska formula	C₇₂H₁₄O₂
Molarna masa	910,880
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje materijala (na 25 °C [77 °F], 100 kPa).
Reference infokutije

Metil estar fenil-C61-butirinske kiseline je organsko jedinjenje, koje sadrži 72 atoma ugljenika i ima molekulsku masu od 910,880 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	0
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	8,7
Rastvorljivost^[2] (logS, log(mol/L))	-18,4
Polarna površina^[3] (PSA, Å²)	26,3

^ Ghose, A.K.; Viswanadhan V.N. & 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. PMID 11749573. doi:10.1021/ci000392t.
^ 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. PMID 11020286. doi:10.1021/jm000942e.

Clayden, Jonathan; Greeves, Nick; Warren, Stuart; Wothers, Peter (2001). Organic Chemistry (I изд.). Oxford University Press. ISBN 978-0-19-850346-0.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th изд.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R.; Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry (Second изд.). Academic Press. ISBN 0080429882.