Structure database (LMSD)

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LM IDLMPR0102120033
Common Name(1S)-bornane-2,3-dione
Systematic Name(1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
Synonyms(1S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
Exact Mass
166.0994 (neutral)    Calculate m/z:
FormulaC10H14O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Bicyclic monoterpenoids [PR010212]
PubChem CID1549179
CHEBI ID36777
InChIKeyVNQXSTWCDUXYEZ-QUBYGPBYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1
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SMILES
[C@@H]12C(C(=O)[C@](CC1)(C)C2(C)C)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings2Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
169.14Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP1.58Molar
Refractivity
44.63