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Chemical ID: 4730097
Chemical ID:
4730097
Name [?]:
2,4,6-trimethylbenzoic acid
SMILES [?]:
Cc1cc(c(c(c1)C)C(=O)O)C
InChi [?]:
InChI=1/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,8,12,7,3,2,6,4,5,9,10,11/E:(2,3)(4,5)(7,8)(11,12)/rA:12nCCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;s4;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.83629 |
Area: | 328.847 |
Solvation: | -1.38489 |
Coulombic: | -28.6272 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 164.201 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.95 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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