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Chemical ID: 5188157
Chemical ID:
5188157
Name [?]:
3-(4,6,6-trimethyl-2-oxo-1-cyclohex-3-enyl)propanoic acid
SMILES [?]:
CC1=CC(=O)C(C(C1)(C)C)CCC(=O)O
InChi [?]:
InChI=1/C12H18O3/c1-8-6-10(13)9(4-5-11(14)15)12(2,3)7-8/h6,9H,4-5,7H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,9,10,11,12,3,8,2,6,4,13,7,5,14,15/E:(2,3)(14,15)/rA:15cCCCCOCCCCCCCCOO/rB:s1;d2;s3;d4;s4;s6;s2s7;s7;s7;s6;s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.23295 |
Area: | 388.088 |
Solvation: | -2.46924 |
Coulombic: | -34.4662 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 210.27 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.71 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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