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Chemical ID: 5571824
Chemical ID:
5571824
Name [?]:
2-(p-tolyl)butanoate
SMILES [?]:
CCC(c1ccc(cc1)C)C(=O)[O-]
InChi [?]:
InChI=1/C11H14O2/c1-3-10(11(12)13)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,10,2,6,8,5,9,7,4,3,11,12,13/E:(4,5)(6,7)(12,13)/rA:13cCCCCCCCCCCCOO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s3;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13O2- |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -34.429 |
Area: | 351.682 |
Solvation: | -43.221 |
Coulombic: | 0.002744 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 177.22 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.19 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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