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Chemical ID: 6424646
Chemical ID:
6424646
Name [?]:
4-hydroxy-4-[4-(4-pentylphenyl)phenyl]-cyclohexan-1-one
SMILES [?]:
CCCCCc1ccc(cc1)c2ccc(cc2)C3(CCC(=O)CC3)O
InChi [?]:
InChI=1/C23H28O2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)23(25)16-14-22(24)15-17-23/h6-13,25H,2-5,14-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,5,7,11,8,10,13,17,14,16,20,23,19,24,6,9,12,15,21,18,22,25/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:25nCCCCCCCCCCCCCCCCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;d21;s21;s18s23;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4397 |
Area: | 583.511 |
Solvation: | -3.14809 |
Coulombic: | -27.3346 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.69 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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