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Chemical ID: 5578569
Chemical ID:
5578569
Name [?]:
2-isopropyl-2-phenyl-propanedioic acid
SMILES [?]:
CC(C)C(c1ccccc1)(C(=O)O)C(=O)O
InChi [?]:
InChI=1/C12H14O4/c1-8(2)12(10(13)14,11(15)16)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,8,7,9,6,10,2,5,11,14,4,12,13,15,16/E:(1,2)(4,5)(6,7)(10,11)(13,14,15,16)/gE:(1,2)/rA:16nCCCCCCCCCCCOOCOO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s4;d11;s11;s4;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.57411 |
Area: | 370.666 |
Solvation: | -2.69254 |
Coulombic: | -54.9512 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 222.237 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.15 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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