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Chemical ID: 4904951
Chemical ID:
4904951
Name [?]:
4-acetyl-4-isopropyl-heptanedioic acid
SMILES [?]:
CC(C)C(CCC(=O)O)(CCC(=O)O)C(=O)C
InChi [?]:
InChI=1/C12H20O5/c1-8(2)12(9(3)13,6-4-10(14)15)7-5-11(16)17/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,17,6,11,5,10,2,15,7,12,4,16,8,9,13,14/E:(1,2)(4,5)(6,7)(10,11)(14,15,16,17)/gE:(1,2)/rA:17nCCCCCCCOOCCCOOCOC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s4;s10;s11;d12;s12;s4;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H20O5 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.72647 |
Area: | 433.629 |
Solvation: | -4.11425 |
Coulombic: | -57.5338 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 244.284 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.96 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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