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Chemical ID: 3994187
Chemical ID:
3994187
Name [?]:
4-oxo-4-(4-tert-butylphenyl)-butanoic acid
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,9,6,10,13,14,8,5,11,15,2,12,16,17/E:(1,2,3)(4,5)(6,7)(16,17)/rA:17nCCCCCCCCCCCOCCCOO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.43394 |
Area: | 439.243 |
Solvation: | -2.54714 |
Coulombic: | -34.874 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 234.291 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.05 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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