Chemical ID: 4914421

CC(C)(C)c1cc(c2c(c1O)C(=O)CCC2)O
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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