Structure Database (LMSD)

Common Name
Penta-unsaturated monocyclic botrycoccane
Systematic Name
Synonyms
LM ID
LMPR0106030002
Status
Active
Exact Mass
Calculate m/z
466.45385
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
IBJRNORNAWSUOG-LSDHQDQOSA-N
InChi (Click to copy)
InChI=1S/C34H58/c1-13-34(12,23-21-30(8)32-19-18-31(9)33(10,11)24-32)22-20-26(4)14-15-28(6)29(7)17-16-27(5)25(2)3/h13,20,22,24,26-28,30-31H,1-2,7,14-19,21,23H2,3-6,8-12H3/b22-20+
SMILES (Click to copy)
C1(CCC(=CC1(C)C)C(C)CCC(/C=C/C(C)CCC(C)C(=C)CCC(C)C(=C)C)(C=C)C)C

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 571.20
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 11.13
Molar Refractivity 156.02

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Created at
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Updated at
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