Structure Database (LMSD)
Common Name
Neoabietadiene
Systematic Name
Synonyms
3D model of Neoabietadiene
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
Level 4 Class
String Representations
InChiKey (Click to copy)
MRRHSEMHYVQUFK-CMKODMSKSA-N
InChi (Click to copy)
InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1
SMILES (Click to copy)
C1(/C=C2[C@]([H])(CC/1)[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2)=C(/C)\C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
3
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
312.20
Topological Polar Surface Area
0.00
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
0
logP
6.29
Molar Refractivity
87.64
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Created at
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Updated at
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