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3DMET: B00981
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| Entry |
B00981 |
| Name |
2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate |
| Formula |
C9H12O4 |
| Weight |
184.0736 |
| Canonical SMILES |
CC(C)C(=O)/C=C\C=C(\O)/C(=O)O |
| InChI |
1/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/b4-3-,8-5+ |
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2D and 3D structures/descriptors
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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 |
184.1909955
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| LogP(o/w) |
1.38
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| SlogP |
1.2942
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| LogS |
-1.01435
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| SMR |
4.73326
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| TPSA (A2) |
74.6
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| Number of rings |
0
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| Number of atoms |
25
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| Chiral atoms |
0
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| H-bond acceptor |
4
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| H-bond donor |
4
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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 |
13
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| Number of bonds |
24
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| Single bonds |
20
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| Rotatable single bonds |
4
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
178.375
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| ASA (A2) |
399.7333293
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| VSA (A2) |
217.1542564
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| Density |
1.032605442
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| Diameter |
8
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| Dipole (debye) |
0.6479750458
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| Globularity |
0.07062301591
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| Potential energy (kcal/mol) |
33.55180918
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| angle bend energy |
11.70095298
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| electrostatic energy |
-4.209839219
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| non-bond energy |
12.50620585
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| out-of-plane energy |
0.001400626954
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| solvation energy |
-16.17744703
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| bond stretch-bend energy |
0.7621365897
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| torsion energy |
4.832926049
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| Van del Waals energy |
16.71604507
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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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| judged as |
Completely same chiraliry
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