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Chemical ID: 6723894
Chemical ID:
6723894
Name [?]:
4-acetoxycyclohexane-1-carboxylate
SMILES [?]:
CC(=O)OC1CCC(CC1)C(=O)[O-]
InChi [?]:
InChI=1/C9H14O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h7-8H,2-5H2,1H3,(H,11,12)/p-1
InChi Info:
AuxInfo=1/1/N:1,7,9,6,10,2,8,5,11,3,12,13,4/E:(2,3)(4,5)(11,12)/rA:13nCCOOCCCCCCCOO-/rB:s1;d2;s2;s4;s5;s6;s7;s8;s5s9;s8;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H13O4- |
All Atoms: | 26 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.0546 |
Area: | 355.237 |
Solvation: | -43.9355 |
Coulombic: | -15.7125 |
Bond Count [?]
All: | 13 |
Single: | 11 |
Double: | 2 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 185.197 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.43 |
LogP (Chemaxon): | 0.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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