Structure Database (LMSD)

Common Name
Neocembrene
Systematic Name
Synonyms
LM ID
LMPR0104190001
Status
Active
Exact Mass
Calculate m/z
272.2504
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)
VWSPQDDPRITBAM-KPGNMOGWSA-N
InChi (Click to copy)
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1
SMILES (Click to copy)
[C@H]1(C(C)=C)CC=C(C)CCC=C(C)CCC=C(C)CC1

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 331.64
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 6.76
Molar Refractivity 91.89

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Created at
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Updated at
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