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Chemical ID: 7089067
Chemical ID:
7089067
Name [?]:
1-(3,5-dimethylphenyl)but-3-en-1-ol
SMILES [?]:
Cc1cc(cc(c1)C(CC=C)O)C
InChi [?]:
InChI=1/C12H16O/c1-4-5-12(13)11-7-9(2)6-10(3)8-11/h4,6-8,12-13H,1,5H2,2-3H3
InChi Info:
AuxInfo=1/0/N:11,1,13,10,9,3,7,5,2,4,6,8,12/E:(2,3)(7,8)(9,10)/rA:13cCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s8;s4;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O |
All Atoms: | 29 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.438 |
Area: | 370.554 |
Solvation: | -1.82586 |
Coulombic: | -20.0077 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 176.255 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.17 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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