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Chemical ID: 5203678
Chemical ID:
5203678
Name [?]:
3-methyl-5-(2,6,6-trimethyl-1-cyclohex-2-enyl)-penta-2,4-dienoic acid
SMILES [?]:
CC1=CCCC(C1C=CC(=CC(=O)O)C)(C)C
InChi [?]:
InChI=1/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h6-8,10,13H,5,9H2,1-4H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:15,1,16,17,4,3,9,8,5,11,10,2,7,12,6,13,14/E:(3,4)(16,17)/rA:17cCCCCCCCCCCCCOOCCC/rB:s1;d2;s3;s4;s5;s2s6;s7;w8;s9;w10;s11;d12;s12;s10;s6;s6;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H22O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.57722 |
Area: | 401.515 |
Solvation: | -1.46064 |
Coulombic: | -29.9919 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 234.334 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.62 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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