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Chemical ID: 6668368
Chemical ID:
6668368
Name [?]:
2,4-dimethyl-5-oxo-hexanoic acid
SMILES [?]:
CC(CC(C)C(=O)O)C(=O)C
InChi [?]:
InChI=1/C8H14O3/c1-5(7(3)9)4-6(2)8(10)11/h5-6H,4H2,1-3H3,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,5,11,3,2,4,9,6,10,7,8/E:(10,11)/rA:11cCCCCCCOOCOC/rB:s1;s2;s3;s4;s4;d6;s6;s2;d9;s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H14O3 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.53121 |
Area: | 333.285 |
Solvation: | -2.80093 |
Coulombic: | -32.5155 |
Bond Count [?]
All: | 10 |
Single: | 8 |
Double: | 2 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 158.195 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.5 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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