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3DMET: B02245
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| Entry |
B02245 |
| Name |
2-Heptanone; Heptan-2-one; Methyl n-amyl ketone |
| Formula |
C7H14O |
| Weight |
114.104 |
| Canonical SMILES |
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)[OH-])/C=C/C=C(\C)/C(=O)[OH-] |
| InChI |
1/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14,21,23H,1-4H3/q-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ |
| CASRN® |
110-43-0 |
| COMPOUND |
C08380 |
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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 |
-2
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| Weight |
326.392
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| LogP(o/w) |
4.226
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| SlogP |
1.94
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| LogS |
-7.47306
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| SMR |
9.2462
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| TPSA (A2) |
80.26
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| Number of rings |
0
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| Number of atoms |
46
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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 |
4
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
24
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| Number of bonds |
45
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| Single bonds |
36
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| Rotatable single bonds |
8
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| Double bonds |
9
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
347.25
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| ASA (A2) |
691.824
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| VSA (A2) |
408.237
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| Density |
0.945739
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| Diameter |
17
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| Dipole (debye) |
0
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| Globularity |
0.0256423
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| Potential energy (kcal/mol) |
-15.3343
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| angle bend energy |
17.2362
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| electrostatic energy |
-94.3206
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| non-bond energy |
-54.9088
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| out-of-plane energy |
0.00728677
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| solvation energy |
-218.753
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| bond stretch-bend energy |
-1.5139
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| torsion energy |
5.43951
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| Van del Waals energy |
39.4118
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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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