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Chemical ID: 4959424
Chemical ID:
4959424
Name [?]:
2-acetamido-5,7,7-trimethyl-octanoic acid
SMILES [?]:
CC(CCC(C(=O)O)NC(=O)C)CC(C)(C)C
InChi [?]:
InChI=1/C13H25NO3/c1-9(8-13(3,4)5)6-7-11(12(16)17)14-10(2)15/h9,11H,6-8H2,1-5H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,12,15,16,17,3,4,13,2,10,5,6,14,9,11,7,8/E:(3,4,5)(16,17)/rA:17cCCCCCCOONCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s5;s9;d10;s10;s2;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H25NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.78749 |
Area: | 462.289 |
Solvation: | -2.76973 |
Coulombic: | -48.1152 |
Bond Count [?]
All: | 16 |
Single: | 14 |
Double: | 2 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 243.343 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.87 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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