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3DMET: B00281
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| Entry |
B00281 |
| Name |
Octane; n-Octane |
| Formula |
C8H18 |
| Weight |
114.141 |
| Canonical SMILES |
CCCCCCCC |
| InChI |
1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
| CASRN® |
111-65-9 |
| COMPOUND |
C01387 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
114.232
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| LogP(o/w) |
5.3352
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| SlogP |
3.3668
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| LogS |
-3.96318
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| SMR |
3.905
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| TPSA (A2) |
0
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| Number of rings |
0
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| Number of atoms |
26
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| Chiral atoms |
0
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| H-bond acceptor |
0
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| H-bond donor |
0
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
8
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| Number of bonds |
25
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| Single bonds |
25
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| Rotatable single bonds |
5
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
159.625
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| ASA (A2) |
370.337
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| VSA (A2) |
194.438
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| Density |
0.715627
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| Diameter |
7
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| Dipole (debye) |
0
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| Globularity |
0.047873
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| Potential energy (kcal/mol) |
-4.24064
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| angle bend energy |
0.909572
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| electrostatic energy |
-4.44089e-16
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| non-bond energy |
5.68836
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| out-of-plane energy |
0
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| solvation energy |
2.18177
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| bond stretch-bend energy |
-0.385086
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| torsion energy |
-14.8214
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| Van del Waals energy |
5.68836
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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