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Chemical ID: 4281145
Chemical ID:
4281145
Name [?]:
4-(4-octylphenyl)benzoic acid
SMILES [?]:
CCCCCCCCc1ccc(cc1)c2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C21H26O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23/h9-16H,2-8H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,6,7,8,10,14,11,13,16,20,17,19,9,12,15,18,21,22,23/E:(9,10)(11,12)(13,14)(15,16)(22,23)/rA:23nCCCCCCCCCCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s17;d18;d15s19;s18;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8829 |
Area: | 584.327 |
Solvation: | -1.72526 |
Coulombic: | -32.5067 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 310.43 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.89 |
LogP (Chemaxon): | 6.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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