Chemical ID: 5191580

c1ccc(cc1)CCCCc2ccc(cc2)C(=O)O
Chemical ID:
5191580
Name [?]:
4-(4-phenylbutyl)benzoic acid
SMILES [?]:
c1ccc(cc1)CCCCc2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C17H18O2/c18-17(19)16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13H,4-5,8-9H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,9,3,5,7,10,12,16,13,15,4,11,14,17,18,19/E:(2,3)(6,7)(10,11)(12,13)(18,19)/rA:19nCCCCCCCCCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H18O2
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:10.3985
Area:486.161
Solvation:-1.75549
Coulombic:-31.5133
Bond Count [?]
All:20
Single:13
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:254.324
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.12
LogP (Chemaxon):4.83

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue