Structure Database (LMSD)
Common Name
3-decaprenyl-4,5-dihydroxybenzoic acid
Systematic Name
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoic acid
Synonyms
3D model of 3-decaprenyl-4,5-dihydroxybenzoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HGWUGDIATLOPBN-BHZQGFRMSA-N
InChi (Click to copy)
InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+
SMILES (Click to copy)
C1C(C(=O)O)=CC(O)=C(O)C=1C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C
References
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
1
Aromatic Rings
1
Rotatable Bonds
30
Van der Waals Molecular Volume
969.60
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
17.84
Molar Refractivity
266.78
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Created at
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Updated at
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