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Chemical ID: 5251485
Chemical ID:
5251485
Name [?]:
methyl 1-methyl-2-oxo-cyclohexane-1-carboxylate
SMILES [?]:
CC1(CCCCC1=O)C(=O)OC
InChi [?]:
InChI=1/C9H14O3/c1-9(8(11)12-2)6-4-3-5-7(9)10/h3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,5,4,6,3,7,9,2,8,10,11/rA:12cCCCCCCCOCOOC/rB:s1;s2;s3;s4;s5;s2s6;d7;s2;d9;s9;s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H14O3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.21586 |
Area: | 324.348 |
Solvation: | -2.89283 |
Coulombic: | -25.1307 |
Bond Count [?]
All: | 12 |
Single: | 10 |
Double: | 2 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 170.206 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.11 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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