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Chemical ID: 6697380
Chemical ID:
6697380
Name [?]:
1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILES [?]:
CC1(C(CCC1(C)C(=O)[O-])C(=O)[O-])C
InChi [?]:
InChI=1/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/p-2
InChi Info:
AuxInfo=1/1/N:1,14,7,4,5,3,11,8,2,6,12,13,9,10/E:(1,2)(11,12)(13,14)/rA:14cCCCCCCCCOO-COO-C/rB:s1;s2;s3;s4;s2s5;s6;s6;d8;s8;s3;d11;s11;s2;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H14O4-2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -103.24 |
Area: | 338.99 |
Solvation: | -111.715 |
Coulombic: | 32.2239 |
Bond Count [?]
All: | 14 |
Single: | 12 |
Double: | 2 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 198.216 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.25 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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