Structure Database (LMSD)

Common Name
(1S)-bornane-2,5-dione
Systematic Name
(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione
Synonyms
LM ID
LMPR0102120032
Formula
C10H14O2
Exact Mass
Calculate m/z
166.09938
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Bicyclic monoterpenoids [PR010212]

String Representations

InChiKey (Click to copy)
UDIUFGIXIGLRSM-LHLIQPBNSA-N
InChi (Click to copy)
InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1
SMILES (Click to copy)
C1([C@]2(CC([C@@H](C1)C2(C)C)=O)C)=O

Other Databases

CHEBI ID
36776
PubChem CID
6971265

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 169.14
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.58
Molar Refractivity 44.63

Admin

Created at
-
Updated at
-