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Chemical ID: 4253741
Chemical ID:
4253741
Name [?]:
1-(4-sec-butylphenyl)propan-1-one
SMILES [?]:
CCC(C)c1ccc(cc1)C(=O)CC
InChi [?]:
InChI=1/C13H18O/c1-4-10(3)11-6-8-12(9-7-11)13(14)5-2/h6-10H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,4,2,13,6,10,7,9,3,5,8,11,12/E:(6,7)(8,9)/rA:14cCCCCCCCCCCCOCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.1936 |
Area: | 390.853 |
Solvation: | -1.57772 |
Coulombic: | -10.2239 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 190.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.09 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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