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Chemical ID: 6046717
Chemical ID:
6046717
Name [?]:
[4-(4-hydroxybenzoyl)phenyl] 2,2-dimethylpropanoate
SMILES [?]:
CC(C)(C)C(=O)Oc1ccc(cc1)C(=O)c2ccc(cc2)O
InChi [?]:
InChI=1/C18H18O4/c1-18(2,3)17(21)22-15-10-6-13(7-11-15)16(20)12-4-8-14(19)9-5-12/h4-11,19H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,17,21,10,12,18,20,9,13,16,11,19,8,14,5,2,22,15,6,7/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:22nCCCCCOOCCCCCCCOCCCCCCO/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.35913 |
Area: | 506.911 |
Solvation: | -3.31364 |
Coulombic: | -45.025 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 298.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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