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Chemical ID: 6622278
Chemical ID:
6622278
Name [?]:
2-(4-isobutylphenyl)butanoic acid
SMILES [?]:
CCC(c1ccc(cc1)CC(C)C)C(=O)O
InChi [?]:
InChI=1/C14H20O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,12,13,2,6,8,5,9,10,11,7,4,3,14,15,16/E:(2,3)(5,6)(7,8)(15,16)/rA:16cCCCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s11;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.68864 |
Area: | 417.041 |
Solvation: | -1.73737 |
Coulombic: | -29.1148 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 220.307 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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