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Chemical ID: 6919471
Chemical ID:
6919471
Name [?]:
1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
SMILES [?]:
CC(=CCc1cc(ccc1O)C(=O)C)C
InChi [?]:
InChI=1/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,14,3,4,8,9,6,2,12,7,5,10,13,11/E:(1,2)/rA:15nCCCCCCCCCCOCOCC/rB:s1;d2;s3;s4;s5;d6;s7;d8;d5s9;s10;s7;d12;s12;s2;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O2 |
All Atoms: | 31 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.14208 |
Area: | 395.331 |
Solvation: | -2.7412 |
Coulombic: | -24.5794 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 204.265 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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