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Chemical ID: 5191580
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
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Experimental Annotations
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Descriptor Annotations
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