ChemDB: Chemical Search
Download
Chemical ID: 6427372
Chemical ID:
6427372
Name [?]:
5-methylcyclohexane-1,3-dicarboxylic acid
SMILES [?]:
CC1CC(CC(C1)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C9H14O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,3,7,5,2,4,6,11,8,12,13,9,10/E:(2,3)(6,7)(8,9)(10,11,12,13)/gE:(1,2)/rA:13cCCCCCCCCOOCOO/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s4;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H14O4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.03801 |
Area: | 349.281 |
Solvation: | -2.694 |
Coulombic: | -52.1249 |
Bond Count [?]
All: | 13 |
Single: | 11 |
Double: | 2 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 186.205 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.97 |
LogP (Chemaxon): | 1.37 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|