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Chemical ID: 4758899
Chemical ID:
4758899
Name [?]:
2-benzyl-3,3-dimethyl-butanoic acid
SMILES [?]:
CC(C)(C)C(Cc1ccccc1)C(=O)O
InChi [?]:
InChI=1/C13H18O2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,4,10,9,11,8,12,6,7,5,13,2,14,15/E:(1,2,3)(5,6)(7,8)(14,15)/rA:15cCCCCCCCCCCCCCOO/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;d10;d7s11;s5;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.65806 |
Area: | 372.526 |
Solvation: | -1.65509 |
Coulombic: | -28.8054 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 206.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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