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3DMET: B00980
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| Entry |
B00980 |
| Name |
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate |
| Formula |
C10H12O6 |
| Weight |
228.0634 |
| Canonical SMILES |
CC(C)C(=O)/C=C\C(=C(\O)/C(=O)O)\C(=O)O |
| InChI |
1/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/b4-3-,8-6- |
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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 |
228.1999944
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| LogP(o/w) |
0.868
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| SlogP |
0.749
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| LogS |
-1.01978
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| SMR |
5.39114
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| TPSA (A2) |
111.9
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| Number of rings |
0
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| Number of atoms |
28
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| Chiral atoms |
0
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| H-bond acceptor |
6
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| H-bond donor |
6
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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 |
16
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| Number of bonds |
27
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| Single bonds |
22
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| Rotatable single bonds |
5
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| Double bonds |
5
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
203.125
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| ASA (A2) |
421.3527123
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| VSA (A2) |
240.9303131
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| Density |
1.123446127
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| Diameter |
8
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| Dipole (debye) |
0.6341191658
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| Globularity |
0.2330768193
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| Potential energy (kcal/mol) |
43.94203846
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| angle bend energy |
15.79578144
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| electrostatic energy |
-15.09587357
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| non-bond energy |
13.91726394
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| out-of-plane energy |
0.01384301943
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| solvation energy |
-22.03123631
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| bond stretch-bend energy |
0.5443114588
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| torsion energy |
9.233096543
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| Van del Waals energy |
29.01313751
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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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