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Chemical ID: 5571778
Chemical ID:
5571778
Name [?]:
ethyl 1,7,7-trimethylbicyclo[2.2.1]hept-5-ene-5-carboxylate
SMILES [?]:
CCOC(=O)C1=CC2(CCC1C2(C)C)C
InChi [?]:
InChI=1/C13H20O2/c1-5-15-11(14)9-8-13(4)7-6-10(9)12(13,2)3/h8,10H,5-7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,14,15,2,10,9,7,6,11,4,12,8,5,3/E:(2,3)/rA:15cCCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;s6s10;s8s11;s12;s12;s8;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.55157 |
Area: | 391.419 |
Solvation: | -1.2339 |
Coulombic: | -21.6142 |
Bond Count [?]
All: | 16 |
Single: | 14 |
Double: | 2 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 208.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.84 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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