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Chemical ID: 4914421
Chemical ID:
4914421
Name [?]:
5,8-dihydroxy-7-tert-butyl-tetralin-1-one
SMILES [?]:
CC(C)(C)c1cc(c2c(c1O)C(=O)CCC2)O
InChi [?]:
InChI=1/C14H18O3/c1-14(2,3)9-7-11(16)8-5-4-6-10(15)12(8)13(9)17/h7,16-17H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,15,16,14,6,8,5,12,7,9,10,2,13,17,11/E:(1,2,3)/rA:17nCCCCCCCCCCOCOCCCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s9;d12;s12;s14;s8s15;s7;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.35824 |
Area: | 391.544 |
Solvation: | -3.43037 |
Coulombic: | -39.2845 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 234.291 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.27 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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