Chemical ID: 4281145

CCCCCCCCc1ccc(cc1)c2ccc(cc2)C(=O)O
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

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Descriptor Annotations

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