Chemical ID: 5139230

CC(C)(C)c1cc(ccc1C(=O)O)C(=O)O
Chemical ID:
5139230
Name [?]:
2-tert-butylterephthalic acid
SMILES [?]:
CC(C)(C)c1cc(ccc1C(=O)O)C(=O)O
InChi [?]:
InChI=1/C12H14O4/c1-12(2,3)9-6-7(10(13)14)4-5-8(9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,4,8,9,6,7,10,5,14,11,2,15,16,12,13/E:(1,2,3)(13,14)(15,16)/rA:16nCCCCCCCCCCCOOCOO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;d11;s11;s7;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14O4
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:7.40046
Area:379.815
Solvation:-2.0949
Coulombic:-56.2819
Bond Count [?]
All:16
Single:11
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:222.237
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.07
LogP (Chemaxon):2.71

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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