Structure Database (LMSD)
Common Name
2-Demethylmenaquinone-9
Systematic Name
3-((2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)naphthalene-1,4-dione
Synonyms
3D model of 2-Demethylmenaquinone-9
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
MZHQKWYODJVUBB-RNFPTGGASA-N
InChi (Click to copy)
InChI=1S/C55H78O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+
SMILES (Click to copy)
C1(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)C(=O)C2=C(C=CC=C2)C(=O)C=1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
2
Aromatic Rings
1
Rotatable Bonds
26
Van der Waals Molecular Volume
902.42
Topological Polar Surface Area
34.14
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
17.16
Molar Refractivity
251.16
Admin
Created at
11th Apr 2022
Updated at
11th Apr 2022