| Entry |
B00853 |
| Name |
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone |
| Formula |
C48H72O3 |
| Weight |
696.548 |
| Canonical SMILES |
COC1=CC(=O)C(=C(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C1=O)C |
| InChI |
1/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ |
| COMPOUND |
C05814 |
|
| Formal charge |
0
|
| Weight |
697.101
|
| LogP(o/w) |
7.413
|
| SlogP |
14.4268
|
| LogS |
-16.1695
|
| SMR |
22.2791
|
| TPSA (A2) |
43.37
|
| Number of rings |
1
|
| Number of atoms |
123
|
| Chiral atoms |
0
|
| H-bond acceptor |
3
|
| H-bond donor |
0
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
51
|
| Number of bonds |
123
|
| Single bonds |
111
|
| Rotatable single bonds |
24
|
| Double bonds |
12
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
816.625
|
| ASA (A2) |
1249.82
|
| VSA (A2) |
923.052
|
| Density |
0.853637
|
| Diameter |
36
|
| Dipole (debye) |
0
|
| Globularity |
0.0299561
|
| Potential energy (kcal/mol) |
88.1313
|
| angle bend energy |
28.142
|
| electrostatic energy |
22.6059
|
| non-bond energy |
96.7321
|
| out-of-plane energy |
0.0301631
|
| solvation energy |
3.33778
|
| bond stretch-bend energy |
0.439274
|
| torsion energy |
-47.1587
|
| Van del Waals energy |
74.1263
|
|
