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Chemical ID: 5618270
Chemical ID:
5618270
Name [?]:
3-(4-pentylphenyl)but-2-enoic acid
SMILES [?]:
CCCCCc1ccc(cc1)C(=CC(=O)O)C
InChi [?]:
InChI=1/C15H20O2/c1-3-4-5-6-13-7-9-14(10-8-13)12(2)11-15(16)17/h7-11H,3-6H2,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,17,2,3,4,5,7,11,8,10,13,12,6,9,14,15,16/E:(7,8)(9,10)(16,17)/rA:17nCCCCCCCCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39555 |
Area: | 449.357 |
Solvation: | -1.83837 |
Coulombic: | -29.336 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 232.318 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.87 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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